Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811
USA

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Graph Theory Concepts in the Rationales of Anti HIV-1 Compounds

Author(s): Utsab Debnath, Seturam B. Katti, Yenamandra S. Prabhakar.

Abstract:

Drug research is a multidisciplinary as well as resource intensive endeavor. In this the center of attention is biological response of an agent which gives the first insight of the activity (or receptor) space in the backdrop of chemical landscape. Here, molecular topology has significant role in explaining and exploring different phenomena associated with the chemical entities. Thus it provides direction to the design of therapeutic agents. In the backdrop the review highlighted the contribution of topological indices from different concepts in the HIV-1 drug research. In this article selected reports dealing with the topological descriptors in the QSARs of the anti-HIV-1 compounds acting as reverse transcriptase, protease and integrase inhibitors are appraised and elaborated.

Keywords: Graph theory, topographical indices, QSARs, anti HIV-1 compounds, reverse transcriptase inhibitors, protease inhibitors, integrase inhibitors.

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Article Details

VOLUME: 9
ISSUE: 4
Year: 2013
Page: [472 - 481]
Pages: 10
DOI: 10.2174/15734099113096660047
Price: $58