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Systematic investigation of halogen bonding in protein-ligand interactions.

Hardegger LA, Kuhn B, Spinnler B, Anselm L, Ecabert R, Stihle M, Gsell B, Thoma R, Diez J, Benz J, Plancher JM, Hartmann G, Banner DW, Haap W, Diederich F
Angew Chem Int Ed Engl 50 314-8 (2011)
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Cited: 142 times
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Reviews - 2xu1 mentioned but not cited (3)

  1. COVID-19: Drug Targets and Potential Treatments. Gil C, Ginex T, Maestro I, Nozal V, Barrado-Gil L, Cuesta-Geijo MÁ, Urquiza J, Ramírez D, Alonso C, Campillo NE, Martinez A. J Med Chem 63 12359-12386 (2020)
  2. A Review of Small Molecule Inhibitors and Functional Probes of Human Cathepsin L. Dana D, Pathak SK. Molecules 25 (2020)
  3. Nitriles: an attractive approach to the development of covalent inhibitors. Bonatto V, Lameiro RF, Rocho FR, Lameira J, Leitão A, Montanari CA. RSC Med Chem 14 201-217 (2023)

Articles - 2xu1 mentioned but not cited (8)

  1. Potential protease inhibitors and their combinations to block SARS-CoV-2. Abhinand CS, Nair AS, Krishnamurthy A, Oommen OV, Sudhakaran PR. J Biomol Struct Dyn 40 903-917 (2022)
  2. Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments. Chowdhury SR, Kennedy S, Zhu K, Mishra R, Chuong P, Nguyen AU, Kathman SG, Statsyuk AV. Bioorg. Med. Chem. Lett. 29 36-39 (2019)
  3. Establishment and validation of a drug-target microarray for SARS-CoV-2. Chen P, Zeng Z, Du H. Biochem Biophys Res Commun 530 4-9 (2020)
  4. Synthesis and biochemical evaluation of benzoylbenzophenone thiosemicarbazone analogues as potent and selective inhibitors of cathepsin L. Parker EN, Song J, Kishore Kumar GD, Odutola SO, Chavarria GE, Charlton-Sevcik AK, Strecker TE, Barnes AL, Sudhan DR, Wittenborn TR, Siemann DW, Horsman MR, Chaplin DJ, Trawick ML, Pinney KG. Bioorg. Med. Chem. 23 6974-6992 (2015)
  5. In Silico Screening and Testing of FDA-Approved Small Molecules to Block SARS-CoV-2 Entry to the Host Cell by Inhibiting Spike Protein Cleavage. Ozdemir ES, Le HH, Yildirim A, Ranganathan SV. Viruses 14 1129 (2022)
  6. Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Tušar L, Loboda J, Impens F, Sosnowski P, Van Quickelberghe E, Vidmar R, Demol H, Sedeyn K, Saelens X, Vizovišek M, Mihelič M, Fonović M, Horvat J, Kosec G, Turk B, Gevaert K, Turk D. Commun Biol 6 450 (2023)
  7. Two Resveratrol Oligomers Inhibit Cathepsin L Activity to Suppress SARS-CoV-2 Entry. Wang C, Ye X, Ding C, Zhou M, Li W, Wang Y, You Q, Zong S, Peng Q, Duanmu D, Chen H, Sun B, Qiao J. J Agric Food Chem 71 5535-5546 (2023)
  8. Understanding the activating mechanism of the immune system against COVID-19 by Traditional Indian Medicine: Network pharmacology approach. Thirumal Kumar D, Shree Devi MS, Udhaya Kumar S, Sherlin A, Mathew A, Lakshmipriya M, Sathiyarajeswaran P, Gnanasambandan R, Siva R, Magesh R, George Priya Doss C. Adv Protein Chem Struct Biol 129 275-379 (2022)


Reviews citing this publication (11)

  1. The Halogen Bond. Cavallo G, Metrangolo P, Milani R, Pilati T, Priimagi A, Resnati G, Terraneo G. Chem. Rev. 116 2478-2601 (2016)
  2. Halogen bonding in solution. Erdélyi M. Chem Soc Rev 41 3547-3557 (2012)
  3. Molecular recognition in chemical and biological systems. Persch E, Dumele O, Diederich F. Angew. Chem. Int. Ed. Engl. 54 3290-3327 (2015)
  4. Halogen bonding (X-bonding): a biological perspective. Scholfield MR, Zanden CM, Carter M, Ho PS. Protein Sci. 22 139-152 (2013)
  5. New catalytic approaches towards the enantioselective halogenation of alkenes. Hennecke U. Chem Asian J 7 456-465 (2012)
  6. Halogen bonding for rational drug design and new drug discovery. Lu Y, Liu Y, Xu Z, Li H, Liu H, Zhu W. Expert Opin Drug Discov 7 375-383 (2012)
  7. Hydrogen Bond Enhanced Halogen Bonds: A Synergistic Interaction in Chemistry and Biochemistry. Riel AMS, Rowe RK, Ho EN, Carlsson AC, Rappé AK, Berryman OB, Ho PS. Acc Chem Res 52 2870-2880 (2019)
  8. Looking Back, Looking Forward at Halogen Bonding in Drug Discovery. Mendez L, Henriquez G, Sirimulla S, Narayan M. Molecules 22 (2017)
  9. Relationships between hydrogen bonds and halogen bonds in biological systems. Rowe RK, Ho PS. Acta Crystallogr B Struct Sci Cryst Eng Mater 73 255-264 (2017)
  10. A Novel Action of Endocrine-Disrupting Chemicals on Wildlife; DDT and Its Derivatives Have Remained in the Environment. Matsushima A. Int J Mol Sci 19 (2018)
  11. Structure determinants defining the specificity of papain-like cysteine proteases. Petushkova AI, Savvateeva LV, Zamyatnin AA. Comput Struct Biotechnol J 20 6552-6569 (2022)

Articles citing this publication (120)

  1. Halogen bonding: an interim discussion. Politzer P, Murray JS. Chemphyschem 14 278-294 (2013)
  2. Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents. Bollini M, Domaoal RA, Thakur VV, Gallardo-Macias R, Spasov KA, Anderson KS, Jorgensen WL. J. Med. Chem. 54 8582-8591 (2011)
  3. Halogen-bond-induced activation of a carbon-heteroatom bond. Walter SM, Kniep F, Herdtweck E, Huber SM. Angew. Chem. Int. Ed. Engl. 50 7187-7191 (2011)
  4. Organocatalysis by neutral multidentate halogen-bond donors. Kniep F, Jungbauer SH, Zhang Q, Walter SM, Schindler S, Schnapperelle I, Herdtweck E, Huber SM. Angew. Chem. Int. Ed. Engl. 52 7028-7032 (2013)
  5. Transmembrane anion transport mediated by halogen-bond donors. Jentzsch AV, Emery D, Mareda J, Nayak SK, Metrangolo P, Resnati G, Sakai N, Matile S. Nat Commun 3 905 (2012)
  6. Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds. Riley KE, Murray JS, Fanfrlík J, Rezáč J, Solá RJ, Concha MC, Ramos FM, Politzer P. J Mol Model 19 4651-4659 (2013)
  7. Structure-guided design of A(3) adenosine receptor-selective nucleosides: combination of 2-arylethynyl and bicyclo[3.1.0]hexane substitutions. Tosh DK, Deflorian F, Phan K, Gao ZG, Wan TC, Gizewski E, Auchampach JA, Jacobson KA. J. Med. Chem. 55 4847-4860 (2012)
  8. Halogen Bonding in Organic Synthesis and Organocatalysis. Bulfield D, Huber SM. Chemistry 22 14434-14450 (2016)
  9. Ditopic ion transport systems: anion-π interactions and halogen bonds at work. Vargas Jentzsch A, Emery D, Mareda J, Metrangolo P, Resnati G, Matile S. Angew. Chem. Int. Ed. Engl. 50 11675-11678 (2011)
  10. The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole. Kolář M, Hostaš J, Hobza P. Phys Chem Chem Phys 16 9987-9996 (2014)
  11. A halogen-bonding catenane for anion recognition and sensing. Caballero A, Zapata F, White NG, Costa PJ, Félix V, Beer PD. Angew. Chem. Int. Ed. Engl. 51 1876-1880 (2012)
  12. Halogen bonding at the active sites of human cathepsin L and MEK1 kinase: efficient interactions in different environments. Hardegger LA, Kuhn B, Spinnler B, Anselm L, Ecabert R, Stihle M, Gsell B, Thoma R, Diez J, Benz J, Plancher JM, Hartmann G, Isshiki Y, Morikami K, Shimma N, Haap W, Banner DW, Diederich F. ChemMedChem 6 2048-2054 (2011)
  13. Crystal structures of HIV-1 reverse transcriptase with picomolar inhibitors reveal key interactions for drug design. Frey KM, Bollini M, Mislak AC, Cisneros JA, Gallardo-Macias R, Jorgensen WL, Anderson KS. J Am Chem Soc 134 19501-19503 (2012)
  14. Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indices. Pinter B, Nagels N, Herrebout WA, De Proft F. Chemistry 19 519-530 (2013)
  15. Rationalizing tight ligand binding through cooperative interaction networks. Kuhn B, Fuchs JE, Reutlinger M, Stahl M, Taylor NR. J Chem Inf Model 51 3180-3198 (2011)
  16. Using halogen bonds to address the protein backbone: a systematic evaluation. Wilcken R, Zimmermann MO, Lange A, Zahn S, Boeckler FM. J. Comput. Aided Mol. Des. 26 935-945 (2012)
  17. Efficient stacking on protein amide fragments. Harder M, Kuhn B, Diederich F. ChemMedChem 8 397-404 (2013)
  18. The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics. Fanfrlík J, Přáda A, Padělková Z, Pecina A, Macháček J, Lepšík M, Holub J, Růžička A, Hnyk D, Hobza P. Angew. Chem. Int. Ed. Engl. 53 10139-10142 (2014)
  19. Theoretical study on cooperativity effects between anion-π and halogen-bonding interactions. Estarellas C, Frontera A, Quiñonero D, Deyà PM. Chemphyschem 12 2742-2750 (2011)
  20. Halogen bonding molecular capsules. Dumele O, Trapp N, Diederich F. Angew. Chem. Int. Ed. Engl. 54 12339-12344 (2015)
  21. Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study. Bauzá A, Quiñonero D, Frontera A, Deyà PM. Phys Chem Chem Phys 13 20371-20379 (2011)
  22. An all-halogen bonding rotaxane for selective sensing of halides in aqueous media. Mullaney BR, Thompson AL, Beer PD. Angew. Chem. Int. Ed. Engl. 53 11458-11462 (2014)
  23. Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective. Esrafili MD, Mohammadirad N. J Mol Model 19 2559-2566 (2013)
  24. Molecular recognition at the active site of factor Xa: cation-π interactions, stacking on planar peptide surfaces, and replacement of structural water. Salonen LM, Holland MC, Kaib PS, Haap W, Benz J, Mary JL, Kuster O, Schweizer WB, Banner DW, Diederich F. Chemistry 18 213-222 (2012)
  25. Anion-binding catalysis by electron-deficient pyridinium cations. Berkessel A, Das S, Pekel D, Neudörfl JM. Angew. Chem. Int. Ed. Engl. 53 11660-11664 (2014)
  26. The marine cyanobacterial metabolite gallinamide A is a potent and selective inhibitor of human cathepsin L. Miller B, Friedman AJ, Choi H, Hogan J, McCammon JA, Hook V, Gerwick WH. J. Nat. Prod. 77 92-99 (2014)
  27. Multiple Multidentate Halogen Bonding in Solution, in the Solid State, and in the (Calculated) Gas Phase. Jungbauer SH, Schindler S, Herdtweck E, Keller S, Huber SM. Chemistry 21 13625-13636 (2015)
  28. β,γ-CHF- and β,γ-CHCl-dGTP diastereomers: synthesis, discrete 31P NMR signatures, and absolute configurations of new stereochemical probes for DNA polymerases. Wu Y, Zakharova VM, Kashemirov BA, Goodman MF, Batra VK, Wilson SH, McKenna CE. J. Am. Chem. Soc. 134 8734-8737 (2012)
  29. Competitive Halide Binding by Halogen Versus Hydrogen Bonding: Bis-triazole Pyridinium. Nepal B, Scheiner S. Chemistry 21 13330-13335 (2015)
  30. Elastin degradation by cathepsin V requires two exosites. Du X, Chen NL, Wong A, Craik CS, Brömme D. J. Biol. Chem. 288 34871-34881 (2013)
  31. Halogen-bonding interactions with π systems: CCSD(T), MP2, and DFT calculations. Forni A, Pieraccini S, Rendine S, Gabas F, Sironi M. Chemphyschem 13 4224-4234 (2012)
  32. Pseudilins: halogenated, allosteric inhibitors of the non-mevalonate pathway enzyme IspD. Kunfermann A, Witschel M, Illarionov B, Martin R, Rottmann M, Höffken HW, Seet M, Eisenreich W, Knölker HJ, Fischer M, Bacher A, Groll M, Diederich F. Angew. Chem. Int. Ed. Engl. 53 2235-2239 (2014)
  33. Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery. Zimmermann MO, Lange A, Wilcken R, Cieslik MB, Exner TE, Joerger AC, Koch P, Boeckler FM. Future Med Chem 6 617-639 (2014)
  34. Halogen-Bonded Supramolecular Capsules in the Solid State, in Solution, and in the Gas Phase. Dumele O, Schreib B, Warzok U, Trapp N, Schalley CA, Diederich F. Angew. Chem. Int. Ed. Engl. 56 1152-1157 (2017)
  35. Optimization of triazine nitriles as rhodesain inhibitors: structure-activity relationships, bioisosteric imidazopyridine nitriles, and X-ray crystal structure analysis with human cathepsin L. Ehmke V, Winkler E, Banner DW, Haap W, Schweizer WB, Rottmann M, Kaiser M, Freymond C, Schirmeister T, Diederich F. ChemMedChem 8 967-975 (2013)
  36. Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes. Fanfrlík J, Holub J, Růžičková Z, Řezáč J, Lane PD, Wann DA, Hnyk D, Růžička A, Hobza P. Chemphyschem 17 3373-3376 (2016)
  37. Force Field Model of Periodic Trends in Biomolecular Halogen Bonds. Scholfield MR, Ford MC, Vander Zanden CM, Billman MM, Ho PS, Rappé AK. J Phys Chem B 119 9140-9149 (2015)
  38. Activation of glycosyl halides by halogen bonding. Castelli R, Schindler S, Walter SM, Kniep F, Overkleeft HS, Van der Marel GA, Huber SM, Codée JD. Chem Asian J 9 2095-2098 (2014)
  39. The origins of the directionality of noncovalent intermolecular interactions. Wang C, Guan L, Danovich D, Shaik S, Mo Y. J Comput Chem 37 34-45 (2016)
  40. CCSD(T) level interaction energy for halogen bond between pyridine and substituted iodobenzenes: origin and additivity of substituent effects. Tsuzuki S, Uchimaru T, Wakisaka A, Ono T, Sonoda T. Phys Chem Chem Phys 15 6088-6096 (2013)
  41. Enhancement of iodine-hydride interaction by substitution and cooperative effects in NCX-NCI-HMY complexes. Li QZ, Sun L, Liu XF, Li WZ, Cheng JB, Zeng YL. Chemphyschem 13 3997-4002 (2012)
  42. JMJD5 cleaves monomethylated histone H3 N-tail under DNA damaging stress. Shen J, Xiang X, Chen L, Wang H, Wu L, Sun Y, Ma L, Gu X, Liu H, Wang L, Yu YN, Shao J, Huang C, Chin YE. EMBO Rep. 18 2131-2143 (2017)
  43. Role for the propofol hydroxyl in anesthetic protein target molecular recognition. Woll KA, Weiser BP, Liang Q, Meng T, McKinstry-Wu A, Pinch B, Dailey WP, Gao WD, Covarrubias M, Eckenhoff RG. ACS Chem Neurosci 6 927-935 (2015)
  44. Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds? El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N. J Comput Chem 34 1125-1135 (2013)
  45. Fluorine Scan of Inhibitors of the Cysteine Protease Human Cathepsin L: Dipolar and Quadrupolar Effects in the π-Stacking of Fluorinated Phenyl Rings on Peptide Amide Bonds. Giroud M, Harder M, Kuhn B, Haap W, Trapp N, Schweizer WB, Schirmeister T, Diederich F. ChemMedChem 11 1042-1047 (2016)
  46. Halogen bonding at the ATP binding site of protein kinases: preferred geometry and topology of ligand binding. Poznański J, Shugar D. Biochim. Biophys. Acta 1834 1381-1386 (2013)
  47. Specific features of HIV-1 integrase inhibition by bisphosphonate derivatives. Agapkina J, Yanvarev D, Anisenko A, Korolev S, Vepsäläinen J, Kochetkov S, Gottikh M. Eur J Med Chem 73 73-82 (2014)
  48. A polarizable ellipsoidal force field for halogen bonds. Du L, Gao J, Bi F, Wang L, Liu C. J Comput Chem 34 2032-2040 (2013)
  49. Chalcogen Bonding "2S-2N Squares" versus Competing Interactions: Exploring the Recognition Properties of Sulfur. Ams MR, Trapp N, Schwab A, Milić JV, Diederich F. Chemistry 25 323-333 (2019)
  50. Discovery of a Potent Allosteric Kinase Modulator by Combining Computational and Synthetic Methods. Kroon E, Schulze JO, Süß E, Camacho CJ, Biondi RM, Dömling A. Angew. Chem. Int. Ed. Engl. 54 13933-13936 (2015)
  51. Indolo-phakellins as β5-specific noncovalent proteasome inhibitors. Beck P, Lansdell TA, Hewlett NM, Tepe JJ, Groll M. Angew. Chem. Int. Ed. Engl. 54 2830-2833 (2015)
  52. Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: Amide⋅⋅⋅Heteroarene π-Stacking Interactions and Chalcogen Bonding in the S3 Pocket. Giroud M, Ivkovic J, Martignoni M, Fleuti M, Trapp N, Haap W, Kuglstatter A, Benz J, Kuhn B, Schirmeister T, Diederich F. ChemMedChem 12 257-270 (2017)
  53. Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic. Lauber BS, Hardegger LA, Asraful AK, Lund BA, Dumele O, Harder M, Kuhn B, Engh RA, Diederich F. Chemistry 22 211-221 (2016)
  54. Could the "Janus-like" properties of the halobenzene CX bond (X=Cl, Br) be leveraged to enhance molecular recognition? El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N. J Comput Chem 36 210-221 (2015)
  55. Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods. Sure R, Grimme S. Chem. Commun. (Camb.) 52 9893-9896 (2016)
  56. Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors. Avelar LA, Camilo CD, de Albuquerque S, Fernandes WB, Gonçalez C, Kenny PW, Leitão A, McKerrow JH, Montanari CA, Orozco EV, Ribeiro JF, Rocha JR, Rosini F, Saidel ME. PLoS Negl Trop Dis 9 e0003916 (2015)
  57. Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition. Celis-Barros C, Saavedra-Rivas L, Salgado JC, Cassels BK, Zapata-Torres G. J Comput Aided Mol Des 29 37-46 (2015)
  58. A new family of halogen-chelated Hoveyda-Grubbs-type metathesis catalysts. Barbasiewicz M, Michalak M, Grela K. Chemistry 18 14237-14241 (2012)
  59. Direct Experimental Evidence for Halogen-Aryl π Interactions in Solution from Molecular Torsion Balances. Sun H, Horatscheck A, Martos V, Bartetzko M, Uhrig U, Lentz D, Schmieder P, Nazaré M. Angew. Chem. Int. Ed. Engl. 56 6454-6458 (2017)
  60. Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere. Wilcken R, Zimmermann MO, Bauer MR, Rutherford TJ, Fersht AR, Joerger AC, Boeckler FM. ACS Chem. Biol. 10 2725-2732 (2015)
  61. Halogen-π Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity. Shah MB, Liu J, Zhang Q, Stout CD, Halpert JR. ACS Chem. Biol. 12 1204-1210 (2017)
  62. Insights into the Topology and the Formation of a Genuine ppσ Bond: Experimental and Computed Electron Densities in Monoanionic Trichlorine [Cl3 ]. Keil H, Sonnenberg K, Müller C, Herbst-Irmer R, Beckers H, Riedel S, Stalke D. Angew Chem Int Ed Engl 60 2569-2573 (2021)
  63. Phosphono Bisbenzguanidines as Irreversible Dipeptidomimetic Inhibitors and Activity-Based Probes of Matriptase-2. Häußler D, Mangold M, Furtmann N, Braune A, Blaut M, Bajorath J, Stirnberg M, Gütschow M. Chemistry 22 8525-8535 (2016)
  64. Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules. Glavatskikh M, Madzhidov T, Solov'ev V, Marcou G, Horvath D, Graton J, Le Questel JY, Varnek A. Mol Inform 35 70-80 (2016)
  65. The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding. Lo R, Fanfrlík J, Lepšík M, Hobza P. Phys Chem Chem Phys 17 20814-20821 (2015)
  66. Thermodynamic parameters for binding of some halogenated inhibitors of human protein kinase CK2. Winiewska M, Makowska M, Maj P, Wielechowska M, Bretner M, Poznański J, Shugar D. Biochem. Biophys. Res. Commun. 456 282-287 (2015)
  67. A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor. Poznański J, Poznańska A, Shugar D. PLoS ONE 9 e99984 (2014)
  68. A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions. Yang Z, Liu Y, Chen Z, Xu Z, Shi J, Chen K, Zhu W. J Mol Model 21 138 (2015)
  69. Letter Caught in the act: the crystal structure of cleaved cathepsin L bound to the active site of Cathepsin L. Sosnowski P, Turk D. FEBS Lett. 590 1253-1261 (2016)
  70. Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects. Esrafili MD, Mohammadian-Sabet F, Esmailpour P, Solimannejad M. J Mol Model 19 5625-5632 (2013)
  71. Development of 18F-Labeled Radiotracers for PET Imaging of the Adenosine A2A Receptor: Synthesis, Radiolabeling and Preliminary Biological Evaluation. Lai TH, Schröder S, Toussaint M, Dukić-Stefanović S, Kranz M, Ludwig FA, Fischer S, Steinbach J, Deuther-Conrad W, Brust P, Moldovan RP. Int J Mol Sci 22 2285 (2021)
  72. Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? Wang C, Fu Y, Zhang L, Danovich D, Shaik S, Mo Y. J Comput Chem 39 481-487 (2018)
  73. Orthogonal Stability and Reactivity of Aryl Germanes Enables Rapid and Selective (Multi)Halogenations. Fricke C, Deckers K, Schoenebeck F. Angew Chem Int Ed Engl 59 18717-18722 (2020)
  74. Potent affinity material for tracing acetone and related analytes based on molecular recognition by halogen bonds. Linke A, Jungbauer SH, Huber SM, Waldvogel SR. Chem. Commun. (Camb.) 51 2040-2043 (2015)
  75. The Influence of Secondary Interactions on the [N-I-N]+ Halogen Bond. Lindblad S, Boróka Németh F, Földes T, von der Heiden D, Vang HG, Driscoll ZL, Gonnering ER, Pápai I, Bowling N, Erdelyi M. Chemistry 27 13748-13756 (2021)
  76. Theoretical ab Initio Study on Cooperativity Effects between Nitro π-hole and Halogen Bonding Interactions. Galmés B, Martínez D, Infante-Carrió MF, Franconetti A, Frontera A. Chemphyschem 20 1135-1144 (2019)
  77. Theoretical study of the triangular bonding complex formed by carbon tetrabromide, a halide, and a solvent molecule in the gas phase. Zhao XR, Wu YJ, Han J, Shen QJ, Jin WJ. J Mol Model 19 299-304 (2013)
  78. σ-Hole···π and lone pair···π interactions in benzylic halides. Montoro T, Tardajos G, Guerrero A, Torres Mdel R, Salgado C, Fernández I, Osío Barcina J. Org. Biomol. Chem. 13 6194-6202 (2015)
  79. 3-Chlorotyramine Acting as Ligand of the D2 Dopamine Receptor. Molecular Modeling, Synthesis and D2 Receptor Affinity. Angelina E, Andujar S, Moreno L, Garibotto F, Párraga J, Peruchena N, Cabedo N, Villecco M, Cortes D, Enriz RD. Mol Inform 34 28-43 (2015)
  80. A new type of halogen bond involving multivalent astatine: an ab initio study. Zhou F, Liu Y, Wang Z, Lu T, Yang Q, Liu Y, Zheng B. Phys Chem Chem Phys 21 15310-15318 (2019)
  81. A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides. Cheng N, Liu Y, Zhang C, Liu C. J Mol Model 19 3821-3829 (2013)
  82. Designer Metallic Acceptor-Containing Halogen Bonds: General Strategies. Zhang X, Bowen K. Chemistry 23 5439-5442 (2017)
  83. Effect of superalkali substituents on the strengths and properties of hydrogen and halogen bonds. Tian W, Huang X, Li Q, Li W, Cheng J, Gong B. J Mol Model 19 1311-1318 (2013)
  84. Modular Generation of (Iodinated) Polyarenes Using Triethylgermane as Orthogonal Masking Group. Kreisel T, Mendel M, Queen AE, Deckers K, Hupperich D, Riegger J, Fricke C, Schoenebeck F. Angew Chem Int Ed Engl 61 e202201475 (2022)
  85. Molecular design and validation of halogen bonding orthogonal to hydrogen bonding in breast cancer MDM2-peptide complex. Huang A, Zhou L, Zhang D, Yao J, Zhang Y. J. Mol. Graph. Model. 70 40-44 (2016)
  86. Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds. Glavatskikh M, Madzhidov T, Solov'ev V, Marcou G, Horvath D, Varnek A. Mol Inform 35 629-638 (2016)
  87. Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals. Li A, Wang J, Liu Y, Xu S, Chu N, Geng Y, Li B, Xu B, Cui H, Xu W. Phys Chem Chem Phys 20 30297-30303 (2018)
  88. Separation of halogenated benzenes enabled by investigation of halogen-π interactions with carbon materials. Kanao E, Morinaga T, Kubo T, Naito T, Matsumoto T, Sano T, Maki H, Yan M, Otsuka K. Chem Sci 11 409-418 (2020)
  89. Substituent effects on cooperativity of pnicogen bonds. Esrafili MD, Ghanbari M, Mohammadian-Sabet F. J Mol Model 20 2436 (2014)
  90. Triterpenoids as novel natural inhibitors of human cathepsin L. Ramalho SD, De Sousa LR, Nebo L, Maganhi SH, Caracelli I, Zukerman-Schpector J, Lima MI, Alves MF, Da Silva MF, Fernandes JB, Vieira PC. Chem. Biodivers. 11 1354-1363 (2014)
  91. Active subsite properties, subsite residues and targeting to lysosomes or midgut lumen of cathepsins L from the beetle Tenebrio molitor. Damasceno TF, Dias RO, de Oliveira JR, Salinas RK, Juliano MA, Ferreira C, Terra WR. Insect Biochem. Mol. Biol. 89 17-30 (2017)
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