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3D-QSAR analysis on 6-(1-benzyl-1H-pyrrol-2-yl)-2, 4-dioxo-5-hexenoic acid derivatives as recombinant HIV-1 integrase inhibitors | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Abstract

3D-QSAR analysis on 6-(1-benzyl-1H-pyrrol-2-yl)-2, 4-dioxo-5-hexenoic acid derivatives as recombinant HIV-1 integrase inhibitors

Author(s): Bawneet K. Narang, Virender Singh, Manish K. Gupta, Ravindra K. Rawal

HIV-1 integrase is a fascinating target for designing of novel HIV-1 Integrase inhibitors. Due to the development of resistance by the use of already developed inhibitors the novel inhibitors are designed that can target Integrase with higher selectivity and less toxicity profiles. The present work describes the 3D QSAR studies on series of 6-(1- Benzyl-1H-pyrrol-2-yl)-2, 4-dioxo-5-hexenoic acids for establishing quantitative relationship between biological activity and their physicochemical properties. This study was performed with 47 compounds (data set) using manual selection method and simulated annealing algorithm for the division of the data set into training and test set. In this analysis, three statistical significant models were obtained using PLS as the statistical method. The most significant model is having (q2 = 0.608) and (pred_r2 =0.699). Model showed that steric (S_881), (S_184) and electrostatic (E_496) interactions play important role in modulating the HIV-1 integrase inhibitory activity.


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