有哪些信誉好的足球投注网站3d-qsar and molecular docking studies on fused pyrazoles as p38α mitogen-activated protein kinase inhibitors3 d-qsar融合和分子对接研究摘要随着p38α增殖蛋白激酶抑制剂.pdfVIP
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3d-qsar and molecular docking studies on fused pyrazoles as p38α mitogen-activated protein kinase inhibitors3 d-qsar融合和分子对接研究摘要随着p38α增殖蛋白激酶抑制剂
Int. J. Mol. Sci. 2010, 11, 3357-3374; doi:10.3390/ijm
OPEN ACCESS
International Journal of
Molecular Sciences
ISSN 1422-0067
/journal/ijms
Article
3D-QSAR and Molecular Docking Studies on Fused Pyrazoles as
p38αMitogen-Activated Protein Kinase Inhibitors
Ping Lan, Zhi-Jian Huang, Jun-Rong Sun and Wei-Min Chen *
Guangdong Province Key Laboratory of Pharmacodynamic Constituents of TCM and New Drugs
Research, College of Pharmacy, Jinan University ,Guangzhou 510632, Guangdong, China;
E-Mails: lanpingsmzh@126.com (P.L.); huangzhijian0505@ (Z.-J.H.);
sunjunrong1986@ (J.-R.S.)
* Author to whom correspondence should be addressed; E-Mail: twmchen@;
Tel. +86-20-852-244-97; Fax: +86-20-852-247-66.
Received: 6 July 2010 / Accepted: 3 September 2010 / Published: 17 September 2010
Abstract: The p38α mitogen-activated protein kinase (MAPK) has become an attractive
target for the treatment of many diseases such as rheumatoid arthritis, inflammatory bowel
disease and Crohn’s disease. In this paper, 3D-QSAR and molecular docking studies were
performed on 59 p38α MAPK inhibitors. Comparative molecular field analysis (CoMFA)
and comparative molecular similarity indices analysis (CoMSIA) were applied to determine
the structural requirements for potency in inhibiting p38α MAPK. The resulting model of
CoMFA and CoMSIA exhibited good r2cv values of 0.725 and 0.609, and r2 values of 0.961
and 0.905, respectively. Molecular docking was used to explore the binding mode between
the inhibitor
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