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Structural Aspects of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibition

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HIV-1 Reverse transcriptase (RT) is an essential enzyme for HIV-1 replication and, therefore, it is an important target for the attack of antiviral agents. Although some products are already on the market, there is need to design new drugs, because mutation in drug interacting disease proteins decreases the efficiency of the existing drugs. Non-nucleoside RT inhibitors fill up an allosteric, mainly hydrophobic pocket in a distinct distance from the enzyme's active center. X-ray crystallographic investigations on the enzyme and on enzyme complexes provide information about the structural consequences of the protein-inhibitor interaction. Applying molecular simulations the dynamic behaviour of these biomolecular systems can be obtained in order to get some insight into the molecular flexibilities and into the detailed inhibition mechanism. Amino acids which are important for the inhibition mechanism and the interaction with inhibitor molecules can be identified for further considerations with more accurate molecular calculations. QSAR studies allow the development of proper prediction models, which are used to design new drugs. Combination of molecular docking, energy minimization and MD or MC calculations with various QSAR methods will support screening methods to find new lead compounds.

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Keywords: HIV-1 reverse transcriptase; Non-nucleoside reverse transcriptase inhibitor; X-ray structures; molecular simulation; quantitative structureactivity analysis

Document Type: Research Article

Publication date: June 1, 2007

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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