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Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates.

Dudkin VY, Rickert K, Kreatsoulas C, Wang C, Arrington KL, Fraley ME, Hartman GD, Yan Y, Ikuta M, Stirdivant SM, Drakas RA, Walsh ES, Hamilton K, Buser CA, Lobell RB, Sepp-Lorenzino L
Bioorg Med Chem Lett 22 2609-12 (2012)
Cited: 11 times
EuropePMC logo PMID: 22374217

Abstract

Pyridyl aminothiazoles comprise a novel class of ATP-competitive Chk1 inhibitors with excellent inhibitory potential. Modification of the core with ethylenediamine amides provides compounds with low picomolar potency and very high residence times. Investigation of binding parameters of such compounds using X-ray crystallography and molecular dynamics simulations revealed multiple hydrogen bonds to the enzyme backbone as well as stabilization of the conserved water molecules network in the hydrophobic binding region.

Reviews - 3tkh mentioned but not cited (1)

  1. Structure-based design, discovery and development of checkpoint kinase inhibitors as potential anticancer therapies. Matthews TP, Jones AM, Collins I. Expert Opin Drug Discov 8 621-640 (2013)

Articles - 3tkh mentioned but not cited (2)

  1. DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations. Cuzzolin A, Sturlese M, Malvacio I, Ciancetta A, Moro S. Molecules 20 9977-9993 (2015)
  2. Rapid Identification of Inhibitors and Prediction of Ligand Selectivity for Multiple Proteins: Application to Protein Kinases. Ma Z, Huang SY, Cheng F, Zou X. J Phys Chem B 125 2288-2298 (2021)


Reviews citing this publication (1)

  1. An Overview on Synthetic 2-Aminothiazole-Based Compounds Associated with Four Biological Activities. Farouk Elsadek M, Mohamed Ahmed B, Fawzi Farahat M. Molecules 26 1449 (2021)

Articles citing this publication (7)

  1. Dual evaluation of some novel 2-amino-substituted coumarinylthiazoles as anti-inflammatory-antimicrobial agents and their docking studies with COX-1/COX-2 active sites. Chandak N, Kumar P, Kumar P, Kaushik P, Varshney P, Sharma C, Kaushik D, Jain S, Aneja KR, Sharma PK. J Enzyme Inhib Med Chem 29 476-484 (2014)
  2. Existence of dynamic tautomerism and divalent N(I) character in N-(pyridin-2-yl)thiazol-2-amine. Bhatia S, Malkhede YJ, Bharatam PV. J Comput Chem 34 1577-1588 (2013)
  3. Combining docking-based comparative intermolecular contacts analysis and k-nearest neighbor correlation for the discovery of new check point kinase 1 inhibitors. Jaradat NJ, Khanfar MA, Khanfar MA, Habash M, Taha MO. J Comput Aided Mol Des 29 561-581 (2015)
  4. Computational studies on the binding mechanism between triazolone inhibitors and Chk1 by molecular docking and molecular dynamics. Lv M, Ma S, Tian Y, Zhang X, Lv W, Zhai H. Mol Biosyst 11 275-286 (2015)
  5. Docking-based 3D-QSAR study of pyridyl aminothiazole derivatives as checkpoint kinase 1 inhibitors. Balupuri A, Balasubramanian PK, Gadhe CG, Cho SJ. SAR QSAR Environ Res 25 651-671 (2014)
  6. Identification of novel inhibitors of human Chk1 using pharmacophore-based virtual screening and their evaluation as potential anti-cancer agents. Kumar V, Khan S, Gupta P, Rastogi N, Mishra DP, Ahmed S, Siddiqi MI. J Comput Aided Mol Des 28 1247-1256 (2014)
  7. Identification of novel aminothiazole and aminothiadiazole conjugated cyanopyridines as selective CHK1 inhibitors. Gomha SM, Abdulla MM, Abou-Seri SM. Eur J Med Chem 92 459-470 (2015)


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