NDLI: A combined molecular modeling study on a series of pyrazole/isoxazole based human Hsp90α inhibitors

Content Provider	Springer Nature Link
Author	Yang, Ying Liu, Huanxiang Du, Juan Qin, Jin Yao, Xiaojun
Copyright Year	2011
Abstract	Inhibition of the protein chaperone Hsp90α is a promising approach for cancer therapy. In this work, a molecular modeling study combining pharmacophore model, molecular docking and three-dimensional quantitative structure-activity relationships (3D-QSAR) was performed to investigate a series of pyrazole/isoxazole scaffold inhibitors of human Hsp90α. The pharmacophore model can provide the essential features required for the biological activities of the inhibitors. The molecular docking study can give insight into the binding mode between Hsp90α and its inhibitors. 3D-QSAR based on CoMFA and CoMSIA models were performed from three different strategies for conformational selection and alignment. The receptor-based models gave the most statistically significant results with cross-validated q 2 values of 0.782 and 0.829 and r 2 values of 0.909 and 0.968, for CoMFA and CoMSIA respectively. Furthermore, the 3D contour maps superimposed within the binding site of Hsp90α could help to understand the pivotal interaction and the structural requirements for potent Hsp90α inhibitors. The results show 4-position of pyrazole/isoxazole ring requires bulky and hydrophobic groups, and bulky and electron repulsion substituent of 5-amides is favorable for enhancing activity. This study will be helpful for the rational design of new potent Hsp90α inhibitors. Figure Pyrazole/isoxazole based human Hsp90α inhibitors
Starting Page	3241
Ending Page	3250
Page Count	10
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	17
Issue Number	12
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2011-03-04
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Alignment CoMFA CoMSIA Hsp90α inhibitors Molecular docking Pharmacophore model Health Informatics Life Sciences Molecular Medicine Biomedicine general Computer Applications in Chemistry Computer Application in Life Sciences
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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