Wednesday , 22 May 2024

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 Sah5
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

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, SPRESS =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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