Designing hypothesis of substituted benzoxazinones as HIV-1 reverse transcriptase inhibitors: QSAR approach.

Ravichandran Veerasamy, Dinesh Kumar Subramaniam, Ooi Chia Chean, Ng Mei Ying

Faculty of Pharmacy, AIMST University, Kedah, Malaysia. phravi75@rediffmail.com

Journal of enzyme inhibition and medicinal chemistry 2012 Oct

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A linear quantitative structure activity relationship (QSAR) model is presented for predicting human immunodeficiency virus-1 (HIV-1) reverse transcriptase enzyme inhibition. The 2D QSAR and 3D-QSAR models were developed by stepwise multiple linear regression, partial least square (PLS) regression and k-nearest neighbor-molecular field analysis, PLS regression, respectively using a database consisting of 33 recently discovered benzoxazinones. The primary findings of this study is that the number of hydrogen atoms, number of (-NH2) group connected with solitary single bond alters the inhibition of HIV-1 reverse transcriptase. Further, presence of electrostatic, hydrophobic and steric field descriptors significantly affects the ability of benzoxazinone derivatives to inhibit HIV-1 reverse transcriptase. The selected descriptors could serve as a primer for the design of novel and potent antagonists of HIV-1 reverse transcriptase.

Citation

Ravichandran Veerasamy, Dinesh Kumar Subramaniam, Ooi Chia Chean, Ng Mei Ying. Designing hypothesis of substituted benzoxazinones as HIV-1 reverse transcriptase inhibitors: QSAR approach. Journal of enzyme inhibition and medicinal chemistry. 2012 Oct;27(5):693-707