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3D-QSAR Studies CoMFA/CoMSIA and in silico docking studies on diverse structural classes of HIV-1 integrase inhibitors
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| Author:
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NEELAMMA MANTRI, ANUSHA VARANASI, VIJAYA LAKSHMI LOKIREVU, SESHAGIRI BANDI, AYUB SHAIK
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| Abstract:
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Combination of structure-based and ligand based drug design categeory, used to build 3D-QSAR model for a series of 37 experimentally known phthalimide derivatives. Comparative molecular field analysis (COMFA) and comparative molecular similarity indices analysis (COMSIA) methodologies were applied to a training set of 28 molecules and a test set of 9 molecules. The best statistical result of COMFA model gave r2 (non-cross validated square of r2= 0.984 and q2= 0.662, while for COMSIA r2= 0.967 and q2= 0.640. Predictive capability of these models supported by docking studies, produced better docking scores and binding affinity to the specified target HIV1 Integrase (1BLU).
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| Keyword:
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3D-QSAR, COMFA, COMSIA, docking, phthalimide derivatives
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| EOI:
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| DOI:
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