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Current Computer-Aided Drug Design


ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Recent Advances in NNRTI Design: Computer-Aided Molecular Design Approaches

Author(s): Pornpan Pungpo, Auradee Punkvang, Patchreenart Saparpakorn, Peter Wolschann and Supa Hannongbua

Volume 5, Issue 3, 2009

Page: [174 - 199] Pages: 26

DOI: 10.2174/157340909789054685

Price: $65


Reverse transcriptase (RT), an essential enzyme for HIV-1 (human immunodeficiency virus type-1) life cycle, is a key target in drug discovery efforts against HIV-1 infection. Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are very specific to HIV-1 RT and have relatively less toxicity than the nucleoside reverse transcriptase inhibitors (NRTIs). However, the rapid emergence of drug-resistant viral strains has limited the therapeutic efficacy of these inhibitors. In this review, recent advances in computer-aided drug design (CADD) for design of new compounds against HIV-1 RT based on ligand-based drug design (LBDD) using 2D-and 3D-QSAR approaches, structure-based drug design (SBDD) with the combination of molecular docking, virtual screening and de novo drug design, molecular simulations and particular interaction calculated from quantum chemical calculations are discussed. Their successful applications are also highlighted.

Keywords: Human immunodeficiency virus type-1, computer-aided drug design, non-nucleoside reverse transcriptase inhibitors, structure-based drug design, ligand-based drug design, quantum chemical calculations, molecular simulation

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