THREE-DIMENSIONAL QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDIES ON DIVERSE STRUCTURAL CLASSES OF NATURAL FLAVONOIDS AS AMV AND HIV REVERSE TRANSCRIPTASE INHIBITORS USING CoMFA AND CoMSIAAbstract
In this study, comparative molecular ﬁeld analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of 73 experimentally reported natural flavonoid derivatives as AMV and HIV Reverse transcriptase (RT) inhibitors with pIC50 values ranging from 4.00 to 5.92. Based on alignment, highly predictive CoMFA and CoMSIA were obtained with cross-validated q2value of 0.760 and 0.696 respectively, and non-cross-validated partial least-squares (PLS) analysis with the optimum components of ﬁve showed a conventional r2 of 0.964 and 0.977 respectively. The CoMFA and CoMSIA models have been further validated for their stability and robustness using group validation and boot-strapping techniques and for their predictive abilities. The analysis of CoMFA contour maps provided insight into the possible modiﬁcation of the molecules for better activity.
Shravan Kumar Gunda*, Sri Swathi Mutya, Sharada Durgam, Vijaya Lakshmi Lokirevu and Mahmood Shaik
Bioinformatics Division, Osmania University, Hyderabad, India
04 August, 2014
10 October, 2014
15 December, 2014
01 April, 2015