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Comparative molecular field analysis (CoMFA), topomer CoMFA, and hologram QSAR studies on a series of novel HIV‐1 protease inhibitors
Author(s) -
Heidari Afsane,
Fatemi Mohammad H.
Publication year - 2017
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/cbdd.12917
Subject(s) - quantitative structure–activity relationship , chemistry , stereochemistry , human immunodeficiency virus (hiv) , training set , computational biology , computer science , artificial intelligence , biology , immunology
Comparative molecular field analysis (CoMFA), topomer CoMFA, and hologram QSAR as three efficient methods of QSAR have been performed on 40 newly synthesized inhibitors against HIV‐1 protease. Molecular alignment was performed by aid of crystallographic structure of template inhibitor (indirect alignment) and also by the molecular mechanic (MM)‐minimized structure. Both alignment methods produced satisfactory statistics for training set, but indirect alignment had more predictive power. Generated counter maps, especially by topomer CoMFA, give comprehensive information about structural features affecting the inhibitory activities of studied chemicals. Based on the obtained information, some new inhibitors were suggested.