NDLI: CoMFA and CoMSIA analysis of protein kinase B (PKBβ) inhibitors using various alignment methods

Content Provider	Springer Nature Link
Author	Vyas, Vivek K. Gupta, Nirzari Ghate, Manjunath
Copyright Year	2013
Abstract	Protein kinase B (PKB) is considered as a key mediator of proliferation and survival pathways, which involved in the development of several human cancers. PKB is a recognized target for the development of small-molecule inhibitors for the treatment of cancer. In this study a diverse set of 73 PKBβ inhibitors were aligned by three different methods (pharmacophore, docking-based, and rigid body alignment) for CoMFA and CoMSIA analysis. The best 3D QSAR models were obtained using pharmacophore-based alignment. CoMFA and CoMSIA models were found statistically significant with leave-one-out correlation coefficients (q 2) of 0.613 and 0.562 respectively, cross-validated coefficients (r 2 cv ) of 0.609 and 0.558, respectively and conventional coefficients (r 2) of 0.914 and 0.989, respectively. 3D QSAR models were validated by a test set of 12 compounds giving satisfactory predicted correlation coefficients (r 2 pred ) of 0.767 and 0.622 for CoMFA and CoMSIA models, respectively. This study provides valuable clues to design new compounds against PKBβ.
Starting Page	6046
Ending Page	6062
Page Count	17
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	22
Issue Number	12
e-ISSN	15548120
Language	English
Publisher	Springer US
Publisher Date	2013-04-28
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Protein kinase B inhibitors Comparative molecular field analysis (CoMFA) Comparative molecular similarity indices analysis (CoMSIA) Pharmacophore Tripos Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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