Current Computer-Aided Drug Design

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


Modeling Anti-HIV Compounds: The Role of Analogue-Based Approaches

Author(s): Hemant Kumar Srivastava, Mohammed H. Bohari, G. Narahari Sastry.


There has been a tremendous progress in the development of anti-HIV therapies since the discovery of the HIV virus. Computer aided drug design in general and analogue-based approaches in particular have played an important role in the process of HIV drug discovery. Structure-based approaches also have played a vital role in this process. There are a large number of studies reported in the literature where QSAR methodology was employed to study the structural requirements for inhibition against various HIV targets like reverse transcriptase, protease, entry and integrase. The current review focuses on those studies and provides a detailed description on the QSAR methodology, descriptors, statistical significance and important findings. This review categorizes the reported QSAR studies on the basis of chemical scaffolds against a particular target. In reverse transcriptase category, QSAR studies on HEPT, TIBO, DABO, DAPY, DATA, AASBN, pyridone and DATZD derivatives have been reviewed. Cyclic urea, fullerene, AHPBA and dihydropyrone derivatives were considered in protease inhibitors category. In addition, QSAR studies on styrylquinoline, carboxylic acid, MBSA and chalcone derivatives were reviewed in integrase inhibitors category. QSAR studies on entry inhibitors like piperidine, benzyl piperidine, benzyl pyrazole, pyrrole and diazepane urea have also been reviewed.

Keywords: Analogue-based approaches, entry inhibitors, HIV and AIDS, integrase inhibitors, protease inhibitors, QSAR, reverse transcriptase inhibitors, linear methods, validation, CoMFA

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Article Details

Year: 2012
Page: [224 - 248]
Pages: 25
DOI: 10.2174/157340912801619085
Price: $58