Design of 5,6-Dihydro-2-Pyrones Derivatives As HIV-1 Protease Inhibitors Using Molecular Descriptors

Author Details
Kumar Nandan*¹, Sunita Gupta², Md. Belal Ahmad³, Kumar Ranjan⁴, Baidyanath Sah^5
1University Department of Chemistry, T. M. Bhagalpur University India 812007
²University Department of Chemistry, A.P.S. University, Rewa (M.P), India 486003
 ³Department of Chemistry, T.N.B. College, T. M. Bhagalpur University India 812007
⁴C & M laboratory, Disel loco shed S.E. Railway Kharagpur (W.B) India
⁵Department of Mathematics, T.N.B. College, T.M.Bhagalpur University India 812007

Abstract
In the present work in mathematical modelling, quantitative structure activity relationship (QSAR) studies were performed on some 5,6-dihydro-2-pyrones derivatives using statistical work.Using only 4 topological and physico-chemical molecular descriptors, we have achieved 84.72% 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=0.9204, R² =O.8472, PRESS=0.7357,  =0.8197, S_PRESS =0.2080). The results are discussed in the light of the main factors that influence the inhibitory activity of the HIV-1 protease.
Keywords: QSAR, MFA, HIV-1 Activity.

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