薬学および生命科学における研究開発の国際ジャーナル

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SURFACE AREA GRID IN MODELING OF ANTI HIV ACTIVITY OF TIBO DERIVATIVES

Mamta Thakur, Abhilash Thakur, Lokendra Ojha

Due to their role in the inhibition of non nucleoside reverse transcriptase, 4,5,6,7-Tetrahydro- 5-methylimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-ones (TIBO) derivatives present a significant importance as a potent chemotherapeutic agent against the AIDS disease. In this work, we report our attempt to find out the other factors required in quantitative structure-activity relationship for a set of 89 TIBO derivatives. In vitro Anti HIV activity of TIBO derivatives logIC50 expressed as log1/C values were considered as a biological activity parameter. The QSAR study of the dataset of 89 TIBO derivatives was performed using different parameters namely Topological, physicochemical, hydrophobic descriptors and indicator parameters. Multiple regression analysis performed to obtain QSAR model and to capture the descriptor other than the logP. The QSAR study highlights the logP, Is and surface area grid (SAG) descriptors, that affect the anti HIV activity of these TIBO derivatives. SAG is found as the cofactor working with hydrophobicity of TIBO derivatives. Eventually, the study provides a strong foundation to design new and more potent inhibitors of HIV-1 RT.