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Asian Journal of Biochemistry

Year: 2007 | Volume: 2 | Issue: 2 | Page No.: 84-100
Research Article

2D, 3D Modeling of Inhibition Activity of Reverse Transcriptase-1 by HEPT Derivatives

A. Thakur
Department of Chemistry, Rishiraj institute of Technology, Indore, India, Department of Chemistry, University of Cape Town, South Africa
B.K. Tiwari
Department of Chemistry, M.N.N.I.T., Allahabad, India
M. Thakur
Department of Chemistry, Softvision institute of Bio-Technology, Indore, India
S. Thakur
Department of Physics, Shri Vaishnav Institute of Technology and Science, Indore, India
N.D. Pandey
Department of Chemistry, M.N.N.I.T., Allahabad, India
S.S. Narvi
Department of Chemistry, M.N.N.I.T., Allahabad, India
The study describes SAR and QSAR of inhibition of Reverse Transcriptase-1 by HEPT derivatives using both classical and non-conventional physicochemical parameters along with hydrophobic parameter and indicator parameters. The set of HEPT derivatives Studied contains 85 compounds with different substitution at various positions. Application of multiple linear regression analysis indicated that combination of classical physicochemical parameters with indicator parameters yielded statistically significant model for modeling inhibitory activity (log1/C) against Reverse Transcriptase-1. Final selection of the potential HEPT derivative for the inhibition of Reverse Transcriptase-1 is made with the help of molecular modeling parameters.
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