3pp0 › Citations

Structural analysis of the mechanism of inhibition and allosteric activation of the kinase domain of HER2 protein.

Aertgeerts K, Skene R, Yano J, Sang BC, Zou H, Snell G, Jennings A, Iwamoto K, Habuka N, Hirokawa A, Ishikawa T, Tanaka T, Miki H, Ohta Y, Sogabe S
J Biol Chem 286 18756-65 (2011)
Cited: 220 times
EuropePMC logo PMID: 21454582

Abstract

Aberrant signaling of ErbB family members human epidermal growth factor 2 (HER2) and epidermal growth factor receptor (EGFR) is implicated in many human cancers, and HER2 expression is predictive of human disease recurrence and prognosis. Small molecule kinase inhibitors of EGFR and of both HER2 and EGFR have received approval for the treatment of cancer. We present the first high resolution crystal structure of the kinase domain of HER2 in complex with a selective inhibitor to understand protein activation, inhibition, and function at the molecular level. HER2 kinase domain crystallizes as a dimer and suggests evidence for an allosteric mechanism of activation comparable with previously reported activation mechanisms for EGFR and HER4. A unique Gly-rich region in HER2 following the α-helix C is responsible for increased conformational flexibility within the active site and could explain the low intrinsic catalytic activity previously reported for HER2. In addition, we solved the crystal structure of the kinase domain of EGFR in complex with a HER2/EGFR dual inhibitor (TAK-285). Comparison with previously reported inactive and active EGFR kinase domain structures gave insight into the mechanism of HER2 and EGFR inhibition and may help guide the design and development of new cancer drugs with improved potency and selectivity.

Reviews - 3pp0 mentioned but not cited (4)

  1. Preclinical Characteristics of the Irreversible Pan-HER Kinase Inhibitor Neratinib Compared with Lapatinib: Implications for the Treatment of HER2-Positive and HER2-Mutated Breast Cancer. Collins DM, Conlon NT, Kannan S, Verma CS, Eli LD, Lalani AS, Crown J. Cancers (Basel) 11 (2019)
  2. Electrochemical Nanobiosensors for Detection of Breast Cancer Biomarkers. Gajdosova V, Lorencova L, Kasak P, Tkac J. Sensors (Basel) 20 E4022 (2020)
  3. Acridine as an Anti-Tumour Agent: A Critical Review. Varakumar P, Rajagopal K, Aparna B, Raman K, Byran G, Gonçalves Lima CM, Rashid S, Nafady MH, Emran TB, Wybraniec S. Molecules 28 193 (2022)
  4. The treatment of patients with non-small cell lung cancer carrying uncommon EGFR mutations, HER2 mutations, or brain metastases: a systematic review of pre-clinical and clinical findings for dacomitinib. Yang LL, Luo XZ, Xie LL, Lei XZ, Zhu J. Transl Cancer Res 12 2197-2211 (2023)

Articles - 3pp0 mentioned but not cited (111)

  1. Activating HER2 mutations in HER2 gene amplification negative breast cancer. Bose R, Kavuri SM, Searleman AC, Shen W, Shen D, Koboldt DC, Monsey J, Goel N, Aronson AB, Li S, Ma CX, Ding L, Mardis ER, Ellis MJ. Cancer Discov 3 224-237 (2013)
  2. Atomic structure of Hsp90-Cdc37-Cdk4 reveals that Hsp90 traps and stabilizes an unfolded kinase. Verba KA, Wang RY, Arakawa A, Liu Y, Shirouzu M, Yokoyama S, Agard DA. Science 352 1542-1547 (2016)
  3. Structural analysis of the mechanism of inhibition and allosteric activation of the kinase domain of HER2 protein. Aertgeerts K, Skene R, Yano J, Sang BC, Zou H, Snell G, Jennings A, Iwamoto K, Habuka N, Hirokawa A, Ishikawa T, Tanaka T, Miki H, Ohta Y, Sogabe S. J Biol Chem 286 18756-18765 (2011)
  4. Pan-Cancer Landscape and Analysis of ERBB2 Mutations Identifies Poziotinib as a Clinically Active Inhibitor and Enhancer of T-DM1 Activity. Robichaux JP, Elamin YY, Vijayan RSK, Nilsson MB, Hu L, He J, Zhang F, Pisegna M, Poteete A, Sun H, Li S, Chen T, Han H, Negrao MV, Ahnert JR, Diao L, Wang J, Le X, Meric-Bernstam F, Routbort M, Roeck B, Yang Z, Raymond VM, Lanman RB, Frampton GM, Miller VA, Schrock AB, Albacker LA, Wong KK, Cross JB, Heymach JV. Cancer Cell 36 444-457.e7 (2019)
  5. Structural analysis of the EGFR/HER3 heterodimer reveals the molecular basis for activating HER3 mutations. Littlefield P, Liu L, Mysore V, Shan Y, Shaw DE, Jura N. Sci Signal 7 ra114 (2014)
  6. Actionable Activating Oncogenic ERBB2/HER2 Transmembrane and Juxtamembrane Domain Mutations. Pahuja KB, Nguyen TT, Jaiswal BS, Prabhash K, Thaker TM, Senger K, Chaudhuri S, Kljavin NM, Antony A, Phalke S, Kumar P, Mravic M, Stawiski EW, Vargas D, Durinck S, Gupta R, Khanna-Gupta A, Trabucco SE, Sokol ES, Hartmaier RJ, Singh A, Chougule A, Trivedi V, Dutt A, Patil V, Joshi A, Noronha V, Ziai J, Banavali SD, Ramprasad V, DeGrado WF, Bueno R, Jura N, Seshagiri S. Cancer Cell 34 792-806.e5 (2018)
  7. Overcoming EGFRG724S-mediated osimertinib resistance through unique binding characteristics of second-generation EGFR inhibitors. Fassunke J, Müller F, Keul M, Michels S, Dammert MA, Schmitt A, Plenker D, Lategahn J, Heydt C, Brägelmann J, Tumbrink HL, Alber Y, Klein S, Heimsoeth A, Dahmen I, Fischer RN, Scheffler M, Ihle MA, Priesner V, Scheel AH, Wagener S, Kron A, Frank K, Garbert K, Persigehl T, Püsken M, Haneder S, Schaaf B, Rodermann E, Engel-Riedel W, Felip E, Smit EF, Merkelbach-Bruse S, Reinhardt HC, Kast SM, Wolf J, Rauh D, Büttner R, Sos ML. Nat Commun 9 4655 (2018)
  8. MuPIT interactive: webserver for mapping variant positions to annotated, interactive 3D structures. Niknafs N, Kim D, Kim R, Diekhans M, Ryan M, Stenson PD, Cooper DN, Karchin R. Hum Genet 132 1235-1243 (2013)
  9. CHASMplus Reveals the Scope of Somatic Missense Mutations Driving Human Cancers. Tokheim C, Karchin R. Cell Syst 9 9-23.e8 (2019)
  10. Preclinical evidence of multiple mechanisms underlying trastuzumab resistance in gastric cancer. Arienti C, Zanoni M, Pignatta S, Del Rio A, Carloni S, Tebaldi M, Tedaldi G, Tesei A. Oncotarget 7 18424-18439 (2016)
  11. Centrosomal kinase Nek2 cooperates with oncogenic pathways to promote metastasis. Das TK, Dana D, Paroly SS, Perumal SK, Singh S, Jhun H, Pendse J, Cagan RL, Talele TT, Kumar S. Oncogenesis 2 e69 (2013)
  12. Mutation Variants and Co-Mutations as Genomic Modifiers of Response to Afatinib in HER2-Mutant Lung Adenocarcinoma. Fang W, Zhao S, Liang Y, Yang Y, Yang L, Dong X, Zhang L, Tang Y, Wang S, Yang Y, Ma X, Wang M, Wang W, Zhao S, Wang K, Gao S, Zhang L. Oncologist 25 e545-e554 (2020)
  13. Carboxyl group footprinting mass spectrometry and molecular dynamics identify key interactions in the HER2-HER3 receptor tyrosine kinase interface. Collier TS, Diraviyam K, Monsey J, Shen W, Sept D, Bose R. J Biol Chem 288 25254-25264 (2013)
  14. HER family kinase domain mutations promote tumor progression and can predict response to treatment in human breast cancer. Boulbes DR, Arold ST, Chauhan GB, Blachno KV, Deng N, Chang WC, Jin Q, Huang TH, Hsu JM, Brady SW, Bartholomeusz C, Ladbury JE, Stone S, Yu D, Hung MC, Esteva FJ. Mol Oncol 9 586-600 (2015)
  15. 3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7. Alam S, Khan F. Sci Rep 7 6019 (2017)
  16. Structure-based network analysis of activation mechanisms in the ErbB family of receptor tyrosine kinases: the regulatory spine residues are global mediators of structural stability and allosteric interactions. James KA, Verkhivker GM. PLoS One 9 e113488 (2014)
  17. Monocarbonyl curcumin analogues: heterocyclic pleiotropic kinase inhibitors that mediate anticancer properties. Brown A, Shi Q, Moore TW, Yoon Y, Prussia A, Maddox C, Liotta DC, Shim H, Snyder JP. J Med Chem 56 3456-3466 (2013)
  18. 2,2'-diphenyl-3,3'-diindolylmethane: a potent compound induces apoptosis in breast cancer cells by inhibiting EGFR pathway. Bhowmik A, Das N, Pal U, Mandal M, Bhattacharya S, Sarkar M, Jaisankar P, Maiti NC, Ghosh MK. PLoS One 8 e59798 (2013)
  19. Co-occurring gain-of-function mutations in HER2 and HER3 modulate HER2/HER3 activation, oncogenesis, and HER2 inhibitor sensitivity. Hanker AB, Brown BP, Meiler J, Marín A, Jayanthan HS, Ye D, Lin CC, Akamatsu H, Lee KM, Chatterjee S, Sudhan DR, Servetto A, Brewer MR, Koch JP, Sheehan JH, He J, Lalani AS, Arteaga CL. Cancer Cell 39 1099-1114.e8 (2021)
  20. Biophysical Evidence for Intrinsic Disorder in the C-terminal Tails of the Epidermal Growth Factor Receptor (EGFR) and HER3 Receptor Tyrosine Kinases. Keppel TR, Sarpong K, Murray EM, Monsey J, Zhu J, Bose R. J Biol Chem 292 597-610 (2017)
  21. Integration of Random Forest Classifiers and Deep Convolutional Neural Networks for Classification and Biomolecular Modeling of Cancer Driver Mutations. Agajanian S, Oluyemi O, Verkhivker GM. Front Mol Biosci 6 44 (2019)
  22. Structure-functional prediction and analysis of cancer mutation effects in protein kinases. Dixit A, Verkhivker GM. Comput Math Methods Med 2014 653487 (2014)
  23. Contribution of EGFR and ErbB-3 Heterodimerization to the EGFR Mutation-Induced Gefitinib- and Erlotinib-Resistance in Non-Small-Cell Lung Carcinoma Treatments. Wang DD, Ma L, Wong MP, Lee VH, Yan H. PLoS One 10 e0128360 (2015)
  24. Integrated bioinformatics analysis to decipher molecular mechanism of compound Kushen injection for esophageal cancer by combining WGCNA with network pharmacology. Zhou W, Wu J, Zhang J, Liu X, Guo S, Jia S, Zhang X, Zhu Y, Wang M. Sci Rep 10 12745 (2020)
  25. Structures of the HER2-HER3-NRG1β complex reveal a dynamic dimer interface. Diwanji D, Trenker R, Thaker TM, Wang F, Agard DA, Verba KA, Jura N. Nature 600 339-343 (2021)
  26. Spatiotemporal identification of druggable binding sites using deep learning. Kozlovskii I, Popov P. Commun Biol 3 618 (2020)
  27. Cytotoxicity, anti-angiogenic, anti-tumor and molecular docking studies on phytochemicals isolated from Polygonum hydropiper L. Mahnashi MH, Alqahtani YS, Alyami BA, Alqarni AO, Ullah F, Wadood A, Sadiq A, Shareef A, Ayaz M. BMC Complement Med Ther 21 239 (2021)
  28. Luteolin-Fabricated ZnO Nanostructures Showed PLK-1 Mediated Anti-Breast Cancer Activity. Kollur SP, Prasad SK, Pradeep S, Veerapur R, Patil SS, Amachawadi RG, S RP, Lamraoui G, Al-Kheraif AA, Elgorban AM, Syed A, Shivamallu C. Biomolecules 11 385 (2021)
  29. Computational polypharmacology analysis of the heat shock protein 90 interactome. Anighoro A, Stumpfe D, Heikamp K, Beebe K, Neckers LM, Bajorath J, Rastelli G. J Chem Inf Model 55 676-686 (2015)
  30. Dysregulation of the NRG1/ERBB pathway causes a developmental disorder with gastrointestinal dysmotility in humans. Le TL, Galmiche L, Levy J, Suwannarat P, Hellebrekers DM, Morarach K, Boismoreau F, Theunissen TE, Lefebvre M, Pelet A, Martinovic J, Gelot A, Guimiot F, Calleroz A, Gitiaux C, Hully M, Goulet O, Chardot C, Drunat S, Capri Y, Bole-Feysot C, Nitschké P, Whalen S, Mouthon L, Babcock HE, Hofstra R, de Coo IF, Tabet AC, Molina TJ, Keren B, Brooks A, Smeets HJ, Marklund U, Gordon CT, Lyonnet S, Amiel J, Bondurand N. J Clin Invest 131 145837 (2021)
  31. Dimeric Structure of the Pseudokinase IRAK3 Suggests an Allosteric Mechanism for Negative Regulation. Lange SM, Nelen MI, Cohen P, Kulathu Y. Structure 29 238-251.e4 (2021)
  32. Molecular Docking of Phytochemicals Targeting GFRs as Therapeutic Sites for Cancer: an In Silico Study. Mendie LE, Hemalatha S. Appl Biochem Biotechnol 194 215-231 (2022)
  33. A Novel HER2-Selective Kinase Inhibitor Is Effective in HER2 Mutant and Amplified Non-Small Cell Lung Cancer. Son J, Jang J, Beyett TS, Eum Y, Haikala HM, Verano A, Lin M, Hatcher JM, Kwiatkowski NP, Eser PÖ, Poitras MJ, Wang S, Xu M, Gokhale PC, Cameron MD, Eck MJ, Gray NS, Jänne PA. Cancer Res 82 1633-1645 (2022)
  34. Computational analyses of curcuminoid analogs against kinase domain of HER2. Yim-im W, Sawatdichaikul O, Semsri S, Horata N, Mokmak W, Tongsima S, Suksamrarn A, Choowongkomon K. BMC Bioinformatics 15 261 (2014)
  35. Discovery of a Potential HER2 Inhibitor from Natural Products for the Treatment of HER2-Positive Breast Cancer. Li J, Wang H, Li J, Bao J, Wu C. Int J Mol Sci 17 E1055 (2016)
  36. Cancer Signature Investigation: ERBB2 (HER2)-Activating Mutation and Amplification-Positive Breast Carcinoma Mimicking Lung Primary. Shih J, Bashir B, Gustafson KS, Andrake M, Dunbrack RL, Goldstein LJ, Boumber Y. J Natl Compr Canc Netw 13 947-952 (2015)
  37. In-silico Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Novel Isoxazole Substituted 9-Anilinoacridines as HER2 Inhibitors Targeting Breast Cancer. Kalirajan R, Pandiselvi A, Gowramma B, Balachandran P. Curr Drug Res Rev 11 118-128 (2019)
  38. Trastuzumab Blocks the Receiver Function of HER2 Leading to the Population Shifts of HER2-Containing Homodimers and Heterodimers. Zhao J, Mohan N, Nussinov R, Ma B, Wu WJ. Antibodies (Basel) 10 7 (2021)
  39. Centrality Analysis of Protein-Protein Interaction Networks and Molecular Docking Prioritize Potential Drug-Targets in Type 1 Diabetes. Soofi A, Taghizadeh M, Tabatabaei SM, Rezaei Tavirani M, Shakib H, Namaki S, Safari Alighiarloo N. Iran J Pharm Res 19 121-134 (2020)
  40. Hit Identification of a Novel Quinazoline Sulfonamide as a Promising EphB3 Inhibitor: Design, Virtual Combinatorial Library, Synthesis, Biological Evaluation, and Docking Simulation Studies. Lee K, Nada H, Byun HJ, Lee CH, Elkamhawy A. Pharmaceuticals (Basel) 14 1247 (2021)
  41. Reactivities of the Front Pocket N-Terminal Cap Cysteines in Human Kinases. Liu R, Zhan S, Che Y, Shen J. J Med Chem 65 1525-1535 (2022)
  42. Synthesis, potential antitumor activity, cell cycle analysis, and multitarget mechanisms of novel hydrazones incorporating a 4-methylsulfonylbenzene scaffold: a molecular docking study. Abdel-Aziz AA, El-Azab AS, AlSaif NA, Obaidullah AJ, Al-Obaid AM, Al-Suwaidan IA. J Enzyme Inhib Med Chem 36 1521-1539 (2021)
  43. Curcumin Conjugates of Non-steroidal Anti-Inflammatory Drugs: Synthesis, Structures, Anti-proliferative Assays, Computational Docking, and Inflammatory Response. Laali KK, Zwarycz AT, Beck N, Borosky GL, Nukaya M, Kennedy GD. ChemistryOpen 9 822-834 (2020)
  44. Design, biological evaluation and 3D QSAR studies of novel dioxin-containing pyrazoline derivatives with thiourea skeleton as selective HER-2 inhibitors. Yang B, Yang YS, Yang N, Li G, Zhu HL. Sci Rep 6 27571 (2016)
  45. Identification of a Water-Coordinating HER2 Inhibitor by Virtual Screening Using Similarity-Based Scoring. Guo J, Collins S, Miller WT, Rizzo RC. Biochemistry 57 4934-4951 (2018)
  46. Development of novel HER2 inhibitors against gastric cancer derived from flavonoid source of Syzygium alternifolium through molecular dynamics and pharmacophore-based screening. Babu TM, Rammohan A, Baki VB, Devi S, Gunasekar D, Rajendra W. Drug Des Devel Ther 10 3611-3632 (2016)
  47. Discovery of Potent Dual EGFR/HER2 Inhibitors Based on Thiophene Scaffold Targeting H1299 Lung Cancer Cell Line. Elrayess R, Abdel Aziz YM, Elgawish MS, Elewa M, Yassen ASA, Elhady SS, Elshihawy HA, Said MM. Pharmaceuticals (Basel) 14 9 (2020)
  48. Oleanolic Acid's Semisynthetic Derivatives HIMOXOL and Br-HIMOLID Show Proautophagic Potential and Inhibit Migration of HER2-Positive Breast Cancer Cells In Vitro. Lisiak NM, Lewicka I, Kaczmarek M, Kujawski J, Bednarczyk-Cwynar B, Zaprutko L, Rubis B. Int J Mol Sci 22 11273 (2021)
  49. Quinazolin-4(3H)-one based potential multiple tyrosine kinase inhibitors with excellent cytotoxicity. Mirgany TO, Abdalla AN, Arifuzzaman M, Motiur Rahman AFM, Al-Salem HS. J Enzyme Inhib Med Chem 36 2055-2067 (2021)
  50. Trans-(-)-Kusunokinin: A Potential Anticancer Lignan Compound against HER2 in Breast Cancer Cell Lines? Rattanaburee T, Tanawattanasuntorn T, Thongpanchang T, Tipmanee V, Graidist P. Molecules 26 4537 (2021)
  51. Anti-Cancer Effects of an Optimised Combination of Ginsenoside Rg3 Epimers on Triple Negative Breast Cancer Models. Nakhjavani M, Smith E, Palethorpe HM, Tomita Y, Yeo K, Price TJ, Townsend AR, Hardingham JE. Pharmaceuticals (Basel) 14 633 (2021)
  52. Discovery of Novel Human Epidermal Growth Factor Receptor-2 Inhibitors by Structure-based Virtual Screening. Shi Z, Yu T, Sun R, Wang S, Chen XQ, Cheng LJ, Liu R. Pharmacogn Mag 12 139-144 (2016)
  53. Genotype-determined EGFR-RTK heterodimerization and its effects on drug resistance in lung Cancer treatment revealed by molecular dynamics simulations. Zhu M, Wang DD, Yan H. BMC Mol Cell Biol 22 34 (2021)
  54. Identification of tyrosine kinase inhibitors from Panax bipinnatifidus and Panax pseudoginseng for RTK-HER2 and VEGFR2 receptors, by in silico approach. Paul D, Mahanta S, Tag H, Das SK, Das Gupta D, Tanti B, Ananthan R, Das R, Jambhulkar S, Hui PK. Mol Divers 26 1933-1955 (2022)
  55. Natural Products as Chemopreventive Agents by Potential Inhibition of the Kinase Domain in ErbB Receptors. Olivero-Acosta M, Maldonado-Rojas W, Olivero-Verbel J. Molecules 22 E308 (2017)
  56. Structural investigations on mechanism of lapatinib resistance caused by HER-2 mutants. Verma S, Goyal S, Kumari A, Singh A, Jamal S, Grover A. PLoS One 13 e0190942 (2018)
  57. Studies on the Dual Activity of EGFR and HER-2 Inhibitors Using Structure-Based Drug Design Techniques. de Angelo RM, Almeida MO, de Paula H, Honorio KM. Int J Mol Sci 19 E3728 (2018)
  58. Direct Synthesis of Diamides from Dicarboxylic Acids with Amines Using Nb2O5 as a Lewis Acid Catalyst and Molecular Docking Studies as Anticancer Agents. Ali MA, Nath A, Jannat M, Islam MM. ACS Omega 6 25002-25009 (2021)
  59. Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries. Xu D, Meroueh SO. J Chem Inf Model 56 1139-1151 (2016)
  60. Identification of novel bioactive molecules from garlic bulbs: A special effort to determine the anticancer potential against lung cancer with targeted drugs. Padmini R, Uma Maheshwari V, Saravanan P, Woo Lee K, Razia M, Alwahibi MS, Ravindran B, Soliman Elshikh M, Ock Kim Y, Kim H, Kim HJ. Saudi J Biol Sci 27 3274-3289 (2020)
  61. Molecular mechanism underlying the hypolipidemic effect of Shanmei Capsule based on network pharmacology and molecular docking. Wang Q, Du L, Hong J, Chen Z, Liu H, Li S, Xiao X, Yan S. Technol Health Care 29 239-256 (2021)
  62. Poziotinib Inhibits HER2-Mutant-Driven Therapeutic Resistance and Multiorgan Metastasis in Breast Cancer. Kalra R, Chen CH, Wang J, Salam AB, Dobrolecki LE, Lewis A, Sallas C, Yates CC, Gutierrez C, Karanam B, Anurag M, Lim B, Ellis MJ, Kavuri SM. Cancer Res 82 2928-2939 (2022)
  63. Screening and Isolation of Potential Anti-Inflammatory Compounds from Saxifraga atrata via Affinity Ultrafiltration-HPLC and Multi-Target Molecular Docking Analyses. Li G, Fang Y, Ma Y, Dawa Y, Wang Q, Gan J, Dang J. Nutrients 14 2405 (2022)
  64. Specific HER2 Exon 20 Gly776 Deletion-Insertions in Non-Small Cell Lung Cancer: Structural Analysis and Sensitivity to HER2-Targeted Tyrosine Kinase Inhibitors. Yang G, Xu H, Hu J, Liu R, Hu P, Yang Y, Li W, Hao X, Zhang S, Xu F, Ai X, Li J, Wang Y. Front Pharmacol 13 806737 (2022)
  65. Structural and dynamic characterization of the C-terminal tail of ErbB2: Disordered but not random. Pinet L, Wang YH, Deville C, Lescop E, Guerlesquin F, Badache A, Bontems F, Morellet N, Durand D, Assrir N, van Heijenoort C. Biophys J 120 1869-1882 (2021)
  66. Template-based de novo design for type II kinase inhibitors and its extented application to acetylcholinesterase inhibitors. Su BH, Huang YS, Chang CY, Tu YS, Tseng YJ. Molecules 18 13487-13509 (2013)
  67. C-demethylation and 1, 2-amino shift in (E)-2-(1-(3-aminophenyl) ethylidene)hydrazinecarboxamide to (E)-2-(2-aminobenzylidene)hydrazinecarboxamide and their applications. Sennappan M, Skariyachan S, Managutti PB, Gunaga SS. Sci Rep 10 21913 (2020)
  68. Carotenoid-Enriched Fractions From Spondias mombin Demonstrate HER2 ATP Kinase Domain Inhibition: Computational and In Vivo Animal Model of Breast Carcinoma Studies. Metibemu DS, Akinloye OA, Omotuyi IO, Okoye JO, Popoola MA, Akamo AJ. Front Oncol 11 687190 (2021)
  69. Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer. Herrera-Calderon O, Yepes-Pérez AF, Quintero-Saumeth J, Rojas-Armas JP, Palomino-Pacheco M, Ortiz-Sánchez JM, Cieza-Macedo EC, Arroyo-Acevedo JL, Figueroa-Salvador L, Peña-Rojas G, Andía-Ayme V. Evid Based Complement Alternat Med 2020 8830665 (2020)
  70. Design and green synthesis of novel quinolinone derivatives of potential anti-breast cancer activity against MCF-7 cell line targeting multi-receptor tyrosine kinases. Mokhtar M, Alghamdi KS, Ahmed NS, Bakhotmah D, Saleh TS. J Enzyme Inhib Med Chem 36 1454-1471 (2021)
  71. In Ovo and In Silico Evaluation of the Anti-Angiogenic Potential of Syringin. Aventurado CA, Billones JB, Vasquez RD, Castillo AL. Drug Des Devel Ther 14 5189-5204 (2020)
  72. Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents. Sait KHW, Mashraqi M, Khogeer AA, Alzahrani O, Anfinan NM, Sait HK, Almutairi A, Alam Q. Bioinformation 16 882-887 (2020)
  73. Research Support, U.S. Gov't, Non-P.H.S. Molecular explorations of cancer biology and therapeutics at PDB-101. Goodsell DS, Dutta S, Voigt M, Zardecki C, Burley SK. Oncogene 41 4333-4335 (2022)
  74. Network pharmacology and RNA sequencing studies on triterpenoid saponins from Bupleurum chinense for the treatment of breast cancer. Li D, Liu D, Yue D, Gao P, Du C, Liu X, Zhang L. RSC Adv 9 41088-41098 (2019)
  75. Preparation and Cytotoxic Evaluation of PGV-1 Derivative, CCA-1.1, as a New Curcumin Analog with Improved-Physicochemical and Pharmacological Properties. Utomo RY, Wulandari F, Novitasari D, Lestari B, Susidarti RA, Jenie RI, Kato JY, Sardjiman S, Meiyanto E. Adv Pharm Bull 12 603-612 (2022)
  76. Pyrazole Substituted 9-Anilinoacridines as HER2 Inhibitors Targeting Breast Cancer - An in-silico approach. Rajagopal K, Sri VB, Byran G, Gomathi S. Curr Drug Res Rev 14 61-72 (2022)
  77. Synthesis, In Vitro and In Silico Anticancer Activity of New 4-Methylbenzamide Derivatives Containing 2,6-Substituted Purines as Potential Protein Kinases Inhibitors. Kalinichenko E, Faryna A, Bozhok T, Panibrat A. Int J Mol Sci 22 12738 (2021)
  78. The Active Compounds of Yixin Ningshen Tablet and Their Potential Action Mechanism in Treating Coronary Heart Disease- A Network Pharmacology and Proteomics Approach. Lv X, Wang H, Wu R, Shen X, Ye G. Evid Based Complement Alternat Med 2020 4912395 (2020)
  79. A novel near-infrared EGFR targeting probe for metastatic lymph node imaging in preclinical mouse models. Xie D, Li Y, Shi J, Zhu YP, Wang Y, Butch CJ, Wang Z. J Nanobiotechnology 21 342 (2023)
  80. Alpinumisoflavone against cancer pro-angiogenic targets: In silico, In vitro, and In ovo evaluation. Alos HC, Billones JB, Castillo AL, Vasquez RD. Daru 30 273-288 (2022)
  81. An Assay on the Possible Effect of Essential Oil Constituents on Receptors Involved in Women's Hormonal Health and Reproductive System Diseases. Sakhteman A, Pasdaran A, Afifi M, Hamedi A. J Evid Based Integr Med 25 2515690X20932527 (2020)
  82. An effective strategy for ligand-mediated pulldown of the HER2/HER3/NRG1β heterocomplex and cryo-EM structure determination at low sample concentrations. Trenker R, Diwanji D, Verba KA, Jura N. Methods Enzymol 667 633-662 (2022)
  83. Analyzing Kinase Similarity in Small Molecule and Protein Structural Space to Explore the Limits of Multi-Target Screening. Schmidt D, Scharf MM, Sydow D, Aßmann E, Martí-Solano M, Keul M, Volkamer A, Kolb P. Molecules 26 629 (2021)
  84. Anti-microbial, anti-oxidant, and anti-breast cancer properties unraveled in yeast carotenoids produced via cost-effective fermentation technique utilizing waste hydrolysate. Sinha S, Das S, Saha B, Paul D, Basu B. Front Microbiol 13 1088477 (2022)
  85. Anticancer evaluation of N-benzoyl-3-allylthiourea as potential antibreast cancer agent through enhances HER-2 expression. Widiandani T, Siswandono, Meiyanto E. J Adv Pharm Technol Res 11 163-168 (2020)
  86. Antimicrobial, Cytotoxic, and α-Glucosidase Inhibitory Activities of Ethanol Extract and Chemical Constituents Isolated from Homotrigona apicalis Propolis-In Vitro and Molecular Docking Studies. Phuong DTL, Van Phuong N, Le Tuan N, Cong NT, Hang NT, Thanh LN, Hue VT, Vuong NQ, Ha NTT, Popova M, Trusheva B, Bankova V. Life (Basel) 13 1682 (2023)
  87. Biological investigations of Aspergillus ficuum via in vivo, in vitro and in silico analyses. Shah ZA, Khan K, Shah T, Ahmad N, Muhammad A, Rashid HU. Sci Rep 13 17260 (2023)
  88. Chemical and biological studies on the soft coral Nephthea sp. Abdelhafez OH, Fahim JR, El Masri RR, Salem MA, Desoukey SY, Ahmed S, Kamel MS, Pimentel-Elardo SM, Nodwell JR, Abdelmohsen UR. RSC Adv 11 23654-23663 (2021)
  89. Comparative docking analysis of tyrosine kinase inhibitors with HER2 and HER4 receptors. Sonar P, Shaikh K, Ballav S, Basu S, Harer S. Bioinformation 18 974-981 (2022)
  90. Comprehensive analysis of crystal structure, spectroscopic properties, quantum chemical insights, and molecular docking studies of two pyrazolopyridine compounds: potential anticancer agents. Polo-Cuadrado E, López-Cuellar L, Acosta-Quiroga K, Rojas-Peña C, Brito I, Cisterna J, Trilleras J, Alderete JB, Duarte Y, Gutiérrez M. RSC Adv 13 30118-30128 (2023)
  91. Copper-catalyzed synthesis of pyrazolo[1,5-a]pyrimidine based triazole-linked glycohybrids: mechanistic insights and bio-applications. Tiwari G, Khanna A, Tyagi R, Mishra VK, Narayana C, Sagar R. Sci Rep 14 529 (2024)
  92. Design and synthesis of a novel photoaffinity probe for labelling EGF receptor tyrosine kinases. Zheng YG, Wu XQ, Su J, Jiang P, Xu L, Gao J, Cai B, Ji M. J Enzyme Inhib Med Chem 32 954-959 (2017)
  93. Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines. Cruz-López O, Ner M, Nerín-Fonz F, Jiménez-Martínez Y, Araripe D, Marchal JA, Boulaiz H, Gutiérrez-de-Terán H, Campos JM, Conejo-García A. J Enzyme Inhib Med Chem 36 1553-1563 (2021)
  94. Discovery of potential FGFR3 inhibitors via QSAR, pharmacophore modeling, virtual screening and molecular docking studies against bladder cancer. Ganji M, Bakhshi S, Shoari A, Ahangari Cohan R. J Transl Med 21 111 (2023)
  95. Effectiveness and Anticancer Activity of a Novel Phenolic Compound from Garcinia porrecta Against the MCF-7 Breast Cancer Cell Line in vitro and in silico. Darwati D, Safitri AN, Ambardhani N, Mayanti T, Nurlelasari N, Kurnia D. Drug Des Devel Ther 15 3523-3533 (2021)
  96. Essential Oils from the Leaves, Stem, and Roots of Blumea lanceolaria (Roxb.) Druce in Vietnam: Determination of Chemical Composition, and In Vitro, In Vivo, and In Silico Studies on Anti-Inflammatory Activity. Do TTH, Nguyen TU, Nguyen TTH, Ho TY, Pham TLH, Le TS, Nguyen THV, Nguyen PH, Nguyen QH, Nguyen VS. Molecules 27 7839 (2022)
  97. Exploring the mechanism of luteolin by regulating microglia polarization based on network pharmacology and in vitro experiments. Wang T, Yin Y, Jiang X, Ruan Y, Xu J, Hu X, Li T, Chu L, Li L. Sci Rep 13 13767 (2023)
  98. Identification of Recurrent Insertions and Deletions in Exon 18 and 19 of Human Epidermal Growth Factor Receptor 2 as Potential Drivers in Non-Small-Cell Lung Cancer and Other Cancer Types. Yin Y, Song L, Shi D, Liu B, Li X, Yang M, Liu B, Wang D, Qin J. JCO Precis Oncol 6 e2100325 (2022)
  99. Identification of other Cellular Receptors for Edema Factor of Bacillus anthracis by Independent Inhibition of Protective Antigen Evidenced by Inhibition of Embryo Growth and Angiogenesis. Khandia R, Pattnaik B, Rajukumar K, Pateriya AK, Puranik N, Bhatia S, Murugkar H. Arch Razi Inst 76 847-855 (2021)
  100. In-vitro antiproliferative efficacy of Abrus precatorius seed extracts on cervical carcinoma. Kaur A, Sharma Y, Kumar A, Ghosh MP, Bala K. Sci Rep 12 10226 (2022)
  101. Isolation, structural elucidation, and cytotoxic activity investigation of novel styryl-lactone derivatives from Goniothalamus elegans: in vitro and in silico studies. Nguyen TK, Thi Tran LT, Truong Tan T, Pham PTV, Nguyen LTK, Nguyen HT, Ho DV, Tran MH, Tran MH. RSC Adv 13 17587-17594 (2023)
  102. Multitargeted molecular modelling of alginic acid modified with 4-aminophenol dopped with silver nanoparticles as a potent cytotoxic agent. Mahmoud HA, Kamel EM, Mahmoud AM, Alruhaimi RS, El-Zanaty AM, Abd El-Salam HM, Abdel-Gawad OF. Heliyon 9 e17106 (2023)
  103. Novel Approaches for the Solid-Phase Synthesis of Dihydroquinazoline-2(1H)-One Derivatives and Biological Evaluation as Potential Anticancer Agents. Wang Q, Pan Y, Luo H, Zhang Y, Gao F, Wang J, Zheng J. Molecules 27 8577 (2022)
  104. Novel Functionalized Spiro [Indoline-3,5'-pyrroline]-2,2'dione Derivatives: Synthesis, Characterization, Drug-Likeness, ADME, and Anticancer Potential. Asif M, Alvi SS, Azaz T, Khan AR, Tiwari B, Hafeez BB, Nasibullah M. Int J Mol Sci 24 7336 (2023)
  105. Novel Phthalic-Based Anticancer Tyrosine Kinase Inhibitors: Design, Synthesis and Biological Activity. Kalinichenko E, Faryna A, Bozhok T, Golyakovich A, Panibrat A. Curr Issues Mol Biol 45 1820-1842 (2023)
  106. Novel biogenic silver nanoconjugates of Abrus precatorius seed extracts and their antiproliferative and antiangiogenic efficacies. Kaur A, Sharma Y, Singh G, Kumar A, Kaushik N, Khan AA, Bala K. Sci Rep 13 13514 (2023)
  107. Novel psoralen derivatives as anti-breast cancer agents and their light-activated cytotoxicity against HER2 positive breast cancer cells. Aekrungrueangkit C, Wangngae S, Kamkaew A, Ardkhean R, Thongnest S, Boonsombat J, Ruchirawat S, Khotavivattana T. Sci Rep 12 13487 (2022)
  108. Screening, Docking, and Molecular Dynamics Study of Natural Compounds as an Anti-HER2 for the Management of Breast Cancer. Sohrab SS, Kamal MA. Life (Basel) 12 1729 (2022)
  109. Synthesis, characterization and anti-breast cancer potential of an incensole acetate nanoemulsion from Catharanthus roseus essential oil; in silico, in vitro, and in vivo study. Nayila I, Sharif S, Lodhi MS, Rehman MFU, Aman F. RSC Adv 13 32335-32362 (2023)
  110. The combination of multi-approach studies to explore the potential therapeutic mechanisms of imidazole derivatives as an MCF-7 inhibitor in therapeutic strategies. Rashid M, Maqbool A, Shafiq N, Bin Jardan YA, Parveen S, Bourhia M, Nafidi HA, Khan RA. Front Chem 11 1197665 (2023)
  111. Thymoquinone and its derivatives against breast cancer with HER2 positive: in silico studies of ADMET, docking and QSPR. Wulandari AA, Choiri AA, Fitria, Widiandani T. J Basic Clin Physiol Pharmacol 32 393-401 (2021)


Reviews citing this publication (17)

  1. The structural basis for control of eukaryotic protein kinases. Endicott JA, Noble ME, Johnson LN. Annu Rev Biochem 81 587-613 (2012)
  2. A structural perspective on the regulation of the epidermal growth factor receptor. Kovacs E, Zorn JA, Huang Y, Barros T, Kuriyan J. Annu Rev Biochem 84 739-764 (2015)
  3. ErbB/HER protein-tyrosine kinases: Structures and small molecule inhibitors. Roskoski R. Pharmacol Res 87 42-59 (2014)
  4. Structural Basis for the Non-catalytic Functions of Protein Kinases. Kung JE, Jura N. Structure 24 7-24 (2016)
  5. Regulation of the catalytic activity of the EGF receptor. Endres NF, Engel K, Das R, Kovacs E, Kuriyan J. Curr Opin Struct Biol 21 777-784 (2011)
  6. αC helix displacement as a general approach for allosteric modulation of protein kinases. Palmieri L, Rastelli G. Drug Discov Today 18 407-414 (2013)
  7. Small molecule tyrosine kinase inhibitors of ErbB2/HER2/Neu in the treatment of aggressive breast cancer. Schroeder RL, Stevens CL, Sridhar J. Molecules 19 15196-15212 (2014)
  8. HER2 driven non-small cell lung cancer (NSCLC): potential therapeutic approaches. Garrido-Castro AC, Felip E. Transl Lung Cancer Res 2 122-127 (2013)
  9. Quantification of HER family receptors in breast cancer. Nuciforo P, Radosevic-Robin N, Ng T, Scaltriti M. Breast Cancer Res 17 53 (2015)
  10. Approved and Experimental Small-Molecule Oncology Kinase Inhibitor Drugs: A Mid-2016 Overview. Fischer PM. Med Res Rev 37 314-367 (2017)
  11. HER2 splice variants in breast cancer: investigating their impact on diagnosis and treatment outcomes. Hart V, Gautrey H, Kirby J, Tyson-Capper A. Oncotarget 11 4338-4357 (2020)
  12. Lessons To Be Learned: The Molecular Basis of Kinase-Targeted Therapies and Drug Resistance in Non-Small Cell Lung Cancer. Lategahn J, Keul M, Rauh D. Angew Chem Int Ed Engl 57 2307-2313 (2018)
  13. How to train your inhibitor: Design strategies to overcome resistance to Epidermal Growth Factor Receptor inhibitors. Milik SN, Lasheen DS, Serya RAT, Abouzid KAM. Eur J Med Chem 142 131-151 (2017)
  14. Antibody-Drug Conjugates for the Treatment of HER2-Positive Breast Cancer. Najjar MK, Manore SG, Regua AT, Lo HW. Genes (Basel) 13 2065 (2022)
  15. Small-molecule inhibitors of kinases in breast cancer therapy: recent advances, opportunities, and challenges. Bansal I, Pandey AK, Ruwali M. Front Pharmacol 14 1244597 (2023)
  16. Structure-Activity Relationship Studies Based on Quinazoline Derivatives as EGFR Kinase Inhibitors (2017-Present). Șandor A, Ionuț I, Marc G, Oniga I, Eniu D, Oniga O. Pharmaceuticals (Basel) 16 534 (2023)
  17. Translational research of a novel humanized epidermal growth factor receptor-related protein: a putative inhibitor of pan-ErbB. Fu XH, Li J, Huang JJ, Zheng S, Zhang SZ. Cancer Chemother Pharmacol 68 1373-1376 (2011)

Articles citing this publication (88)

  1. Molecular basis for multimerization in the activation of the epidermal growth factor receptor. Huang Y, Bharill S, Karandur D, Peterson SM, Marita M, Shi X, Kaliszewski MJ, Smith AW, Isacoff EY, Kuriyan J. Elife 5 e14107 (2016)
  2. A single ligand is sufficient to activate EGFR dimers. Liu P, Cleveland TE, Bouyain S, Byrne PO, Longo PA, Leahy DJ. Proc Natl Acad Sci U S A 109 10861-10866 (2012)
  3. Different epidermal growth factor (EGF) receptor ligands show distinct kinetics and biased or partial agonism for homodimer and heterodimer formation. Macdonald-Obermann JL, Pike LJ. J Biol Chem 289 26178-26188 (2014)
  4. Verteporfin exhibits YAP-independent anti-proliferative and cytotoxic effects in endometrial cancer cells. Dasari VR, Mazack V, Feng W, Nash J, Carey DJ, Gogoi R. Oncotarget 8 28628-28640 (2017)
  5. Lapatinib and potential prognostic value of EGFR mutations in a Gynecologic Oncology Group phase II trial of persistent or recurrent endometrial cancer. Leslie KK, Sill MW, Lankes HA, Fischer EG, Godwin AK, Gray H, Schilder RJ, Walker JL, Tewari K, Hanjani P, Abulafia O, Rose PG. Gynecol Oncol 127 345-350 (2012)
  6. Computational modeling of allosteric communication reveals organizing principles of mutation-induced signaling in ABL and EGFR kinases. Dixit A, Verkhivker GM. PLoS Comput Biol 7 e1002179 (2011)
  7. Efficacy and Determinants of Response to HER Kinase Inhibition in HER2-Mutant Metastatic Breast Cancer. Smyth LM, Piha-Paul SA, Won HH, Schram AM, Saura C, Loi S, Lu J, Shapiro GI, Juric D, Mayer IA, Arteaga CL, de la Fuente MI, Brufksy AM, Spanggaard I, Mau-Sørensen M, Arnedos M, Moreno V, Boni V, Sohn J, Schwartzberg LS, Gonzàlez-Farré X, Cervantes A, Bidard FC, Gorelick AN, Lanman RB, Nagy RJ, Ulaner GA, Chandarlapaty S, Jhaveri K, Gavrila EI, Zimel C, Selcuklu SD, Melcer M, Samoila A, Cai Y, Scaltriti M, Mann G, Xu F, Eli LD, Dujka M, Lalani AS, Bryce R, Baselga J, Taylor BS, Solit DB, Meric-Bernstam F, Hyman DM. Cancer Discov 10 198-213 (2020)
  8. Activating Mutations in ERBB2 and Their Impact on Diagnostics and Treatment. Herter-Sprie GS, Greulich H, Wong KK. Front Oncol 3 86 (2013)
  9. Structure-Based Approach for the Discovery of Pyrrolo[3,2-d]pyrimidine-Based EGFR T790M/L858R Mutant Inhibitors. Sogabe S, Kawakita Y, Igaki S, Iwata H, Miki H, Cary DR, Takagi T, Takagi S, Ohta Y, Ishikawa T. ACS Med Chem Lett 4 201-205 (2013)
  10. Microenvironment-Mediated Mechanisms of Resistance to HER2 Inhibitors Differ between HER2+ Breast Cancer Subtypes. Watson SS, Dane M, Chin K, Tatarova Z, Liu M, Liby T, Thompson W, Smith R, Nederlof M, Bucher E, Kilburn D, Whitman M, Sudar D, Mills GB, Heiser LM, Jonas O, Gray JW, Korkola JE. Cell Syst 6 329-342.e6 (2018)
  11. Combined Blockade of Activating ERBB2 Mutations and ER Results in Synthetic Lethality of ER+/HER2 Mutant Breast Cancer. Croessmann S, Formisano L, Kinch LN, Gonzalez-Ericsson PI, Sudhan DR, Nagy RJ, Mathew A, Bernicker EH, Cristofanilli M, He J, Cutler RE, Lalani AS, Miller VA, Lanman RB, Grishin NV, Arteaga CL. Clin Cancer Res 25 277-289 (2019)
  12. HER2 stabilizes EGFR and itself by altering autophosphorylation patterns in a manner that overcomes regulatory mechanisms and promotes proliferative and transformation signaling. Hartman Z, Zhao H, Agazie YM. Oncogene 32 4169-4180 (2013)
  13. Activating ERBB4 mutations in non-small cell lung cancer. Kurppa KJ, Denessiouk K, Johnson MS, Elenius K. Oncogene 35 1283-1291 (2016)
  14. Covalent inhibitors of EGFR family protein kinases induce degradation of human Tribbles 2 (TRIB2) pseudokinase in cancer cells. Foulkes DM, Byrne DP, Yeung W, Shrestha S, Bailey FP, Ferries S, Eyers CE, Keeshan K, Wells C, Drewry DH, Zuercher WJ, Kannan N, Eyers PA. Sci Signal 11 eaat7951 (2018)
  15. Collaborative enhancement of antibody binding to distinct PECAM-1 epitopes modulates endothelial targeting. Chacko AM, Nayak M, Greineder CF, Delisser HM, Muzykantov VR. PLoS One 7 e34958 (2012)
  16. Blockade of Her2/neu binding to Hsp90 by emodin azide methyl anthraquinone derivative induces proteasomal degradation of Her2/neu. Yan YY, Zheng LS, Zhang X, Chen LK, Singh S, Wang F, Zhang JY, Liang YJ, Dai CL, Gu LQ, Zeng MS, Talele TT, Chen ZS, Fu LW. Mol Pharm 8 1687-1697 (2011)
  17. Cancer-associated arginine-to-histidine mutations confer a gain in pH sensing to mutant proteins. White KA, Ruiz DG, Szpiech ZA, Strauli NB, Hernandez RD, Jacobson MP, Barber DL. Sci Signal 10 eaam9931 (2017)
  18. Hesperetin and Naringenin sensitize HER2 positive cancer cells to death by serving as HER2 Tyrosine Kinase inhibitors. Chandrika BB, Steephan M, Kumar TRS, Sabu A, Haridas M. Life Sci 160 47-56 (2016)
  19. The ErbB4 CYT2 variant protects EGFR from ligand-induced degradation to enhance cancer cell motility. Kiuchi T, Ortiz-Zapater E, Monypenny J, Matthews DR, Nguyen LK, Barbeau J, Coban O, Lawler K, Burford B, Rolfe DJ, de Rinaldis E, Dafou D, Simpson MA, Woodman N, Pinder S, Gillett CE, Devauges V, Poland SP, Fruhwirth G, Marra P, Boersma YL, Plückthun A, Gullick WJ, Yarden Y, Santis G, Winn M, Kholodenko BN, Martin-Fernandez ML, Parker P, Tutt A, Ameer-Beg SM, Ng T. Sci Signal 7 ra78 (2014)
  20. Overcoming resistance to HER2 inhibitors through state-specific kinase binding. Novotny CJ, Pollari S, Park JH, Lemmon MA, Shen W, Shokat KM. Nat Chem Biol 12 923-930 (2016)
  21. Photo-activated psoralen binds the ErbB2 catalytic kinase domain, blocking ErbB2 signaling and triggering tumor cell apoptosis. Xia W, Gooden D, Liu L, Zhao S, Soderblom EJ, Toone EJ, Beyer WF, Walder H, Spector NL. PLoS One 9 e88983 (2014)
  22. Destabilization of the epidermal growth factor receptor (EGFR) by a peptide that inhibits EGFR binding to heat shock protein 90 and receptor dimerization. Ahsan A, Ray D, Ramanand SG, Hegde A, Whitehead C, Rehemtulla A, Morishima Y, Pratt WB, Osawa Y, Lawrence TS, Nyati MK. J Biol Chem 288 26879-26886 (2013)
  23. Dynamic analysis of the epidermal growth factor (EGF) receptor-ErbB2-ErbB3 protein network by luciferase fragment complementation imaging. Macdonald-Obermann JL, Adak S, Landgraf R, Piwnica-Worms D, Pike LJ. J Biol Chem 288 30773-30784 (2013)
  24. Design and synthesis of novel pyrimido[4,5-b]azepine derivatives as HER2/EGFR dual inhibitors. Kawakita Y, Seto M, Ohashi T, Tamura T, Yusa T, Miki H, Iwata H, Kamiguchi H, Tanaka T, Sogabe S, Ohta Y, Ishikawa T. Bioorg Med Chem 21 2250-2261 (2013)
  25. Design, modification and 3D QSAR studies of novel naphthalin-containing pyrazoline derivatives with/without thiourea skeleton as anticancer agents. Yang W, Hu Y, Yang YS, Zhang F, Zhang YB, Wang XL, Tang JF, Zhong WQ, Zhu HL. Bioorg Med Chem 21 1050-1063 (2013)
  26. EGFR inhibition by pentacyclic triterpenes exhibit cell cycle and growth arrest in breast cancer cells. Sathya S, Sudhagar S, Sarathkumar B, Lakshmi BS. Life Sci 95 53-62 (2014)
  27. ProtCID: a data resource for structural information on protein interactions. Xu Q, Dunbrack RL. Nat Commun 11 711 (2020)
  28. Inhibiting epidermal growth factor receptor signalling potentiates mesenchymal-epithelial transition of breast cancer stem cells and their responsiveness to anticancer drugs. Manupati K, Dhoke NR, Debnath T, Yeeravalli R, Guguloth K, Saeidpour S, De UC, Debnath S, Das A. FEBS J 284 1830-1854 (2017)
  29. Kinase activator-receiver preference in ErbB heterodimers is determined by intracellular regions and is not coupled to extracellular asymmetry. Ward MD, Leahy DJ. J Biol Chem 290 1570-1579 (2015)
  30. Phase I first-in-human study of TAK-285, a novel investigational dual HER2/EGFR inhibitor, in cancer patients. Doi T, Takiuchi H, Ohtsu A, Fuse N, Goto M, Yoshida M, Dote N, Kuze Y, Jinno F, Fujimoto M, Takubo T, Nakayama N, Tsutsumi R. Br J Cancer 106 666-672 (2012)
  31. HER2-HER3 dimer quantification by FLIM-FRET predicts breast cancer metastatic relapse independently of HER2 IHC status. Weitsman G, Barber PR, Nguyen LK, Lawler K, Patel G, Woodman N, Kelleher MT, Pinder SE, Rowley M, Ellis PA, Purushotham AD, Coolen AC, Kholodenko BN, Vojnovic B, Gillett C, Ng T. Oncotarget 7 51012-51026 (2016)
  32. Peptide level immunoaffinity enrichment enhances ubiquitination site identification on individual proteins. Anania VG, Pham VC, Huang X, Masselot A, Lill JR, Kirkpatrick DS. Mol Cell Proteomics 13 145-156 (2014)
  33. A dual tyrosine kinase inhibitor lapatinib suppresses overexpression of matrix metallopeptidase 1 (MMP1) in endometrial cancer. Lin CY, Chao A, Wang TH, Hsueh S, Lee YS, Wu TI, Chao AS, Huang HJ, Chou HH, Chang TC, Lai CH. J Mol Med (Berl) 92 969-981 (2014)
  34. Features of reactive cysteines discovered through computation: from kinase inhibition to enrichment around protein degrons. Fowler NJ, Blanford CF, de Visser SP, Warwicker J. Sci Rep 7 16338 (2017)
  35. HER2 and HER3 cooperatively regulate cancer cell growth and determine sensitivity to the novel investigational EGFR/HER2 kinase inhibitor TAK-285. Takagi S, Banno H, Hayashi A, Tamura T, Ishikawa T, Ohta Y. Oncoscience 1 196-204 (2014)
  36. Antitumor Activity of TAK-285, an Investigational, Non-Pgp Substrate HER2/EGFR Kinase Inhibitor, in Cultured Tumor Cells, Mouse and Rat Xenograft Tumors, and in an HER2-Positive Brain Metastasis Model. Nakayama A, Takagi S, Yusa T, Yaguchi M, Hayashi A, Tamura T, Kawakita Y, Ishikawa T, Ohta Y. J Cancer 4 557-565 (2013)
  37. In silico design: extended molecular dynamic simulations of a new series of dually acting inhibitors against EGFR and HER2. Ahmed M, Sadek MM, Abouzid KA, Wang F. J Mol Graph Model 44 220-231 (2013)
  38. Localisation Microscopy of Breast Epithelial ErbB-2 Receptors and Gap Junctions: Trafficking after γ-Irradiation, Neuregulin-1β, and Trastuzumab Application. Pilarczyk G, Nesnidal I, Gunkel M, Bach M, Bestvater F, Hausmann M. Int J Mol Sci 18 E362 (2017)
  39. Quantification of Berberine in Berberis vulgaris L. Root Extract and Its Curative and Prophylactic Role in Cisplatin-Induced In Vivo Toxicity and In Vitro Cytotoxicity. Ahmad S, Hussain A, Hussain A, Abdullah I, Ali MS, Froeyen M, Mirza MU. Antioxidants (Basel) 8 E185 (2019)
  40. Deep phylogeny of cancer drivers and compensatory mutations. Rochman ND, Wolf YI, Koonin EV. Commun Biol 3 551 (2020)
  41. 3D pharmacophore-based virtual screening, docking and density functional theory approach towards the discovery of novel human epidermal growth factor receptor-2 (HER2) inhibitors. Gogoi D, Baruah VJ, Chaliha AK, Kakoti BB, Sarma D, Buragohain AK. J Theor Biol 411 68-80 (2016)
  42. A possible strategy against head and neck cancer: in silico investigation of three-in-one inhibitors. Tsou YA, Chen KC, Chang SS, Wen YR, Chen CY. J Biomol Struct Dyn 31 1358-1369 (2013)
  43. Atomistic insights into the lung cancer-associated L755P mutation in HER2 resistance to lapatinib: a molecular dynamics study. Yang B, Zhang H, Wang H. J Mol Model 21 24 (2015)
  44. Analysis of conformational determinants underlying HSP90-kinase interaction. Kancha RK, Bartosch N, Duyster J. PLoS One 8 e68394 (2013)
  45. Combined 3D-QSAR modeling and molecular docking study on multi-acting quinazoline derivatives as HER2 kinase inhibitors. Mirzaie S, Monajjemi M, Hakhamaneshi MS, Fathi F, Jamalan M. EXCLI J 12 130-143 (2013)
  46. HER2-HER3 Heterodimer Quantification by FRET-FLIM and Patient Subclass Analysis of the COIN Colorectal Trial. Barber PR, Weitsman G, Lawler K, Barrett JE, Rowley M, Rodriguez-Justo M, Fisher D, Gao F, Tullis IDC, Deng J, Brown L, Kaplan R, Hochhauser D, Adams R, Maughan TS, Vojnovic B, Coolen ACC, Ng T. J Natl Cancer Inst 112 944-954 (2020)
  47. Live cell off-target identification of lapatinib using ligand-directed tosyl chemistry. Yamaura K, Kuwata K, Tamura T, Kioi Y, Takaoka Y, Kiyonaka S, Hamachi I. Chem Commun (Camb) 50 14097-14100 (2014)
  48. Structure-Based Drug Design Studies Toward the Discovery of Novel Chalcone Derivatives as Potential Epidermal Growth Factor Receptor (EGFR) Inhibitors. Al-Anazi M, Al-Najjar BO, Khairuddean M. Molecules 23 E3203 (2018)
  49. Study on molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer. Almeida MO, Barros DAS, Araujo SC, Faria SHDM, Maltarollo VG, Honorio KM. Spectrochim Acta A Mol Biomol Spectrosc 184 169-176 (2017)
  50. ψ-Bufarenogin, a novel anti-tumor compound, suppresses liver cancer growth by inhibiting receptor tyrosine kinase-mediated signaling. Ding J, Wen W, Xiang D, Yin P, Liu Y, Liu C, He G, Cheng Z, Yin J, Sheng C, Zhang W, Nan F, Ye W, Zhang X, Wang H. Oncotarget 6 11627-11639 (2015)
  51. Acquired substrate preference for GAB1 protein bestows transforming activity to ERBB2 kinase lung cancer mutants. Fan YX, Wong L, Marino MP, Ou W, Shen Y, Wu WJ, Wong KK, Reiser J, Johnson GR. J Biol Chem 288 16895-16904 (2013)
  52. Exploration of potential EGFR inhibitors: a combination of pharmacophore-based virtual screening, atom-based 3D-QSAR and molecular docking analysis. Sudha A, Srinivasan P, Rameshthangam P. J Recept Signal Transduct Res 35 137-148 (2015)
  53. Ligand-Based Pharmacophore Screening Strategy: a Pragmatic Approach for Targeting HER Proteins. James N, Ramanathan K. Appl Biochem Biotechnol 186 85-108 (2018)
  54. Navigating into the binding pockets of the HER family protein kinases: discovery of novel EGFR inhibitor as antitumor agent. Liu W, Ning JF, Meng QW, Hu J, Zhao YB, Liu C, Cai L. Drug Des Devel Ther 9 3837-3851 (2015)
  55. Regulation of Kinase Activity in the Caenorhabditis elegans EGF Receptor, LET-23. Liu L, Thaker TM, Freed DM, Frazier N, Malhotra K, Lemmon MA, Jura N. Structure 26 270-281.e4 (2018)
  56. Repurposing FDA Drug Compounds against Breast Cancer by Targeting EGFR/HER2. Balbuena-Rebolledo I, Padilla-Martínez II, Rosales-Hernández MC, Bello M. Pharmaceuticals (Basel) 14 791 (2021)
  57. Statistical analysis of EGFR structures' performance in virtual screening. Li Y, Li X, Dong Z. J Comput Aided Mol Des 29 1045-1055 (2015)
  58. A systematic analysis of the resistance and sensitivity of HER2YVMA receptor tyrosine kinase mutant to tyrosine kinase inhibitors in HER2-positive lung cancer. Shen X, Chen B, Ma Z, Xie B, Cao X, Yang T, Zhao Y, Qin J, Li J, Cao F, Chen X. J Recept Signal Transduct Res 36 89-97 (2016)
  59. Assessment of new anti-HER2 ligands using combined docking, QM/MM scoring and MD simulation. Ahmed M, Sadek MM, Serrya RA, Kafafy AH, Abouzid KA, Wang F. J Mol Graph Model 40 91-98 (2013)
  60. Combination of In Silico Analysis and In Vitro Assay to Investigate Drug Response to Human Epidermal Growth Factor Receptor 2 Mutations in Lung Cancer. Yu X, Wang T, Lou Y, Li Y. Mol Inform 35 25-35 (2016)
  61. Epigenetic Silencing of HER2 Expression during Epithelial-Mesenchymal Transition Leads to Trastuzumab Resistance in Breast Cancer. Nami B, Ghanaeian A, Black C, Wang Z. Life (Basel) 11 868 (2021)
  62. Evaluation of aromatic amino acids as potential biomarkers in breast cancer by Raman spectroscopy analysis. Contorno S, Darienzo RE, Tannenbaum R. Sci Rep 11 1698 (2021)
  63. SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 (HER2) inhibitors. Qu D, Yan A, Zhang JS. SAR QSAR Environ Res 28 111-132 (2017)
  64. Structural Basis for the Functional Changes by EGFR Exon 20 Insertion Mutations. Tamirat MZ, Kurppa KJ, Elenius K, Johnson MS. Cancers (Basel) 13 1120 (2021)
  65. Computer-aided identification of novel anticancer compounds with a possible dual HER1/HER2 inhibition mechanism. Elseginy SA, Lazaro G, Nawwar GA, Amin KM, Hiscox S, Brancale A. Bioorg Med Chem Lett 25 758-762 (2015)
  66. Dissecting the molecular recognition of dual lapatinib derivatives for EGFR/HER2. Bello M, Guadarrama-García C, Rodriguez-Fonseca RA. J Comput Aided Mol Des 34 293-303 (2020)
  67. High ErbB3 activating activity in human blood is not due to circulating neuregulin-1 beta. Boateng E, deKay JT, Peterson SM, Boles J, Pinnette N, Sorcher MW, Robich MP, Sawyer DB, Ryzhov S. Life Sci 251 117634 (2020)
  68. Phase 1 dose-escalation, pharmacokinetic, and cerebrospinal fluid distribution study of TAK-285, an investigational inhibitor of EGFR and HER2. LoRusso P, Venkatakrishnan K, Chiorean EG, Noe D, Wu JT, Sankoh S, Corvez M, Sausville EA. Invest New Drugs 32 160-170 (2014)
  69. Phosphorylation of mutationally introduced tyrosine in the activation loop of HER2 confers gain-of-function activity. Hu Z, Wan X, Hao R, Zhang H, Li L, Li L, Xie Q, Wang P, Gao Y, Chen S, Wei M, Luan Z, Zhang A, Huang N, Chen L. PLoS One 10 e0123623 (2015)
  70. Significance of TP53 Mutational Status-Associated Signature in the Progression and Prognosis of Endometrial Carcinoma. Chen Y, Zhao W, Bi F, Pan X, Yin L, Zhao C. Oxid Med Cell Longev 2022 1817339 (2022)
  71. Synthesis, Computational Docking Study, and Biological Evaluation of a Library of Heterocyclic Curcuminoids with Remarkable Antitumor Activity. Laali KK, Greves WJ, Zwarycz AT, Correa Smits SJ, Troendle FJ, Borosky GL, Akhtar S, Manna A, Paulus A, Chanan-Khan A, Nukaya M, Kennedy GD. ChemMedChem 13 1895-1908 (2018)
  72. A Report on Multi-Target Anti-Inflammatory Properties of Phytoconstituents from Monochoria hastata (Family: Pontederiaceae). Haq MM, Chowdhury MAR, Tayara H, Abdelbaky I, Islam MS, Chong KT, Jeong S. Molecules 26 7397 (2021)
  73. Chaperone mediated detection of small molecule target binding in cells. Cho KF, Ma TP, Rose CM, Kirkpatrick DS, Yu K, Blake RA. Nat Commun 11 465 (2020)
  74. Diosgenin and Monohydroxy Spirostanol from Prunus amygdalus var amara Seeds as Potential Suppressors of EGFR and HER2 Tyrosine Kinases: A Computational Approach. Shalayel MHF, Al-Mazaideh GM, Alanezi AA, Almuqati AF, Alotaibi M. Pharmaceuticals (Basel) 16 704 (2023)
  75. Effect of double mutations T790M/L858R on conformation and drug-resistant mechanism of epidermal growth factor receptor explored by molecular dynamics simulations. Yan F, Liu X, Zhang S, Su J, Zhang Q, Chen J. RSC Adv 8 39797-39810 (2018)
  76. Predicting the bioactivity of 2-alkoxycarbonylallyl esters as potential antiproliferative agents against pancreatic cancer (MiaPaCa-2) cell lines: GFA-based QSAR and ELM-based models with molecular docking. Oyeneyin OE, Obadawo BS, Olanrewaju AA, Owolabi TO, Gbadamosi FA, Ipinloju N, Modamori HO. J Genet Eng Biotechnol 19 38 (2021)
  77. Structure-Activity Relationship of Indole-Tethered Pyrimidine Derivatives that Concurrently Inhibit Epidermal Growth Factor Receptor and Other Angiokinases. Song J, Yoo J, Kwon A, Kim D, Nguyen HK, Lee BY, Suh W, Min KH. PLoS One 10 e0138823 (2015)
  78. Surface-Enhanced Raman Spectroscopy Characterization of Breast Cell Phenotypes: Effect of Nanoparticle Geometry. Darienzo RE, Wang J, Chen O, Sullivan M, Mironava T, Kim H, Tannenbaum R. ACS Appl Nano Mater 2 6960-6970 (2019)
  79. Computational and Functional Analyses of HER2 Mutations Reveal Allosteric Activation Mechanisms and Altered Pharmacologic Effects. Ishiyama N, O'Connor M, Salomatov A, Romashko D, Thakur S, Mentes A, Hopkins JF, Frampton GM, Albacker LA, Kohlmann A, Roberts C, Buck E. Cancer Res 83 1531-1542 (2023)
  80. Discovery of aminopyridine-containing spiro derivatives as EGFR mutations inhibitors. Ye L, Zhao T, Du W, Li A, Gao W, Li J, Wang L, Chen W. J Enzyme Inhib Med Chem 34 1233-1246 (2019)
  81. Efficacy of artesunate in asthma: based on network pharmacology and molecular docking. Zhang J, Lin J. J Thorac Dis 15 1658-1674 (2023)
  82. HER2-PI9 and HER2-I12: two novel and functionally active splice variants of the oncogene HER2 in breast cancer. Hart V, Silipo M, Satam S, Gautrey H, Kirby J, Tyson-Capper A. J Cancer Res Clin Oncol 147 2893-2912 (2021)
  83. Inhibition of mutationally activated HER2. Collins SJ, Guo J, Rizzo RC, Miller WT. Chem Biol Drug Des 101 87-102 (2023)
  84. Marine-Derived Bioactive Peptides Self-Assembled Multifunctional Materials: Antioxidant and Wound Healing. Yu D, Cui S, Chen L, Zheng S, Zhao D, Yin X, Yang F, Chen J. Antioxidants (Basel) 12 1190 (2023)
  85. Molecular dynamics simulations of asymmetric heterodimers of HER1/HER2 complexes. Suwattanasophon C, Songtawee N, Wolschann P, Choowongkomon K. J Mol Model 24 30 (2017)
  86. Novel 2-Sulfanylquinazolin-4(3H)-one Derivatives as Multi-Kinase Inhibitors and Apoptosis Inducers: A Synthesis, Biological Evaluation, and Molecular Docking Study. Altharawi A, Alanazi MM, Alossaimi MA, Alanazi AS, Alqahtani SM, Geesi MH, Riadi Y. Molecules 28 5548 (2023)
  87. Structure-activity relationships of novel quinazoline derivatives with high selectivity for HER2 over EGFR. Lee JW, Choi C, Kim J, Lee S, Kim J, Lee Y, Min KH. Arch Pharm Res 45 123-141 (2022)
  88. Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models. de Paula H, Angelo RM, Honorio KM. J Mol Model 27 239 (2021)


Quick links