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Asian Journal of Biochemistry

Year: 2008 | Volume: 3 | Issue: 2 | Page No.: 62-78
DOI: 10.3923/ajb.2008.62.78
2D and 3D QSAR: Modeling of TIBO Derivatives as Reverse Transcriptase 1 Inhibitors
A. Thakur, B.K. Tiwari, M. Thakur, N.D. Pandey, S.S. Narvi, S. Thakur and A. Bharadwaj

Abstract: This report describes QSAR and SAR studies on the Inhibition of Reveres Transcriptase (RT) by 79 TIBO (Tetrahydoimidazobenzodizepin-2-one) derivatives using both classical and unconventional physicochemical properties and quantum molecular descriptors along with indicator parameters. The application of a multiple linear regression analysis indicated that a combination of classical physicochemical descriptors and the indicator parameters yielded a s tatistically significant model for the activity, log 1/C (50% of inhibition concentration of TIBO derivatives for RTs). The final selection of a potential TIBO compound for the inhibition of Reveres Transcriptase is made by quantum molecular modeling. We have found that, among the a number of Quantum and modeling parameters, the electron density on the 9th atom correlated best with the activity.

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How to cite this article
A. Thakur, B.K. Tiwari, M. Thakur, N.D. Pandey, S.S. Narvi, S. Thakur and A. Bharadwaj, 2008. 2D and 3D QSAR: Modeling of TIBO Derivatives as Reverse Transcriptase 1 Inhibitors. Asian Journal of Biochemistry, 3: 62-78.

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