Discovery of potential ZAP-70 kinase inhibitors: pharmacophore design, database screening and docking studies
作者： Ramadevi Sanam , S Vadivelan , Sunita Tajne , Lakshmi Narasu , G Rambabu
DOI: 10.1016/J.EJMECH.2009.07.018
关键词:
摘要: The best ZAP-70 inhibitor model consists of four-pharmacophore features, (1) one hydrogen bond acceptor, (2) donor (3) hydrophobic aliphatic and (4) aromatic features. This was validated against 110 known inhibitors with a correlation 0.902 as well enrichment factor 1.61 maximum value 2. picked 4094 hits from database 238,819 molecules while 358 were indicated highly active. Subsequently, docking studies performed on the novel series potent leads suggested based interactions energy between putative which not only virtual screening potential but also identified possible new Chemotypes.
elsevier.com
sci-hub.se 参考文章(16)
David Kiewlich, Congxin Liang, Kenneth E. Lipson, Stefan Vasile, Sittisak Honsawek, Gerald McMahon, Geoffrey W. Krystal, Li Sun, Indolinone tyrosine kinase inhibitors block Kit activation and growth of small cell lung cancer cells. Cancer Research. ,vol. 61, pp. 3660- 3668 ,(2001)
Osman F. Güner, Pharmacophore perception, development, and use in drug design International University Line. ,(2000)
Gareth Jones, Peter Willett, Robert C. Glen, Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. Journal of Molecular Biology. ,vol. 245, pp. 43- 53 ,(1995) , 10.1016/S0022-2836(95)80037-9
E W Gelfand, K Weinberg, B D Mazer, T A Kadlecek, A Weiss, Absence of ZAP-70 prevents signaling through the antigen receptor on peripheral blood T cells but not on thymocytes. Journal of Experimental Medicine. ,vol. 182, pp. 1057- 1065 ,(1995) , 10.1084/JEM.182.4.1057
Ronald L. Wange, Noah Isakov, Terrence R. Burke, Akira Otaka, Peter P. Roller, Julian D. Watts, Ruedi Aebersold, Lawrence E. Samelson, F2(Pmp)2-TAM zeta 3, a novel competitive inhibitor of the binding of ZAP-70 to the T cell antigen receptor, blocks early T cell signaling. Journal of Biological Chemistry. ,vol. 270, pp. 944- 948 ,(1995) , 10.1074/JBC.270.2.944
M. Elder, D Lin, J Clever, A. Chan, T. Hope, A Weiss, T. Parslow, Human severe combined immunodeficiency due to a defect in ZAP-70, a T cell tyrosine kinase Science. ,vol. 264, pp. 1596- 1599 ,(1994) , 10.1126/SCIENCE.8202712
Akinori Hirashima, Masako Morimoto, Eiichi Kuwano, Eiji Taniguchi, Morifusa Eto, Three-dimensional common-feature hypotheses for octopamine agonist 2-(arylimino)imidazolidines. Bioorganic & Medicinal Chemistry. ,vol. 10, pp. 117- 123 ,(2002) , 10.1016/S0968-0896(01)00247-4
Doug Barnum, Jonathan Greene, Andrew Smellie, Peter Sprague, Identification of common functional configurations among molecules. Journal of Chemical Information and Computer Sciences. ,vol. 36, pp. 563- 571 ,(1996) , 10.1021/CI950273R
Hiroyuki Hisamichi, Ryo Naito, Akira Toyoshima, Noriyuki Kawano, Atsushi Ichikawa, Akiko Orita, Masaya Orita, Noritaka Hamada, Makoto Takeuchi, Mitsuaki Ohta, Shin-ichi Tsukamoto, Synthetic studies on novel Syk inhibitors. Part 1: Synthesis and structure–activity relationships of pyrimidine-5-carboxamide derivatives Bioorganic & Medicinal Chemistry. ,vol. 13, pp. 4936- 4951 ,(2005) , 10.1016/J.BMC.2005.05.033
A. Chan, T. Kadlecek, M. Elder, A. Filipovich, W. Kuo, M Iwashima, T. Parslow, A Weiss, ZAP-70 deficiency in an autosomal recessive form of severe combined immunodeficiency Science. ,vol. 264, pp. 1599- 1601 ,(1994) , 10.1126/SCIENCE.8202713