IDENTIFICATION OF NEW HIV-1 PROTEASE INHIBITORS BY MULTIPLE LINEAR REGRESSION (MLR) AND PHYSICO-CHEMICAL DESCRIPTORSAbstract
In the present work in mathematical modeling, quantitative structure activity relationship (QSAR) studies were performed on some 5,6-dihydro-2-pyrones derivativesusing statistical work.Using only 4 topological and physico-chemical molecular descriptors, we have achieved 84.81% correct classification of the compounds with and without its activity.A heurisimatedtic algorithm selects the best multiple linear regression(MLR) equation showed the correlation between the observed values and the estimated values of activity is very good(R=0.9209, R2 =O.8481, PRESS=0.7312, 14Rcv2″> =0.8210, SPRESS =0.2074). The results are discussed in the light of the main factors that influence the inhibitory activity of the HIV-1 protease.
Kumar Nandan*, Md. Belal Ahmad , Kumar Ranjan and Baidyanath Sah
Research Scholar, Department of Chemistry, T.N.B. College, T.M. Bhagalpur University, Bhagalpur- 812 007, Bihar, India
04 May, 2013
04 September, 2013
26 September, 2013
01 October, 2013