Anti-Infective Agents in Medicinal Chemistry

(Formerly Current Medicinal Chemistry - Anti-Infective Agents)

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Chem-Bioinformatics : Computational Modeling of TIBO Derivatives

Author(s): Abhilash Thakur, Mamta Thakur, Neelu Agrawal, Sanjay Bhadoria.

Abstract:

The work describes QSAR and SAR studies on the TIBO derivatives as non-nucleotide reverse transcriptase inhibitor of HIV-1 using the 2D-topological, physicochemical and hydrophobic parameters, indicator parameters along with the some 3D or quantum parameters. The set of TIBO derivatives chosen for the modeling is consists of 20 compounds. Application of multiple linear regression analysis indicated that a combination of adhoc molecular descriptors and the indicator parameters yielded a statistically significant model for the prediction of activity, log1/C (50% of Effective concentration for inhibition of reverse transcriptase-1 of HIV.). The final selection of a potential TIBO derivative as non-nucleotide reverse transcriptase inhibitor of HIV-1 is made by the quantum molecular modeling.

Keywords: QSAR, anti HIV-1, Topological indices, Physicochemical properties, logP

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Article Details

VOLUME: 9
ISSUE: 2
Year: 2010
Page: [52 - 58]
Pages: 7
DOI: 10.2174/187152110791383751
Price: $58