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A Novel Combined Pharmacophore Mapping and Quantitative Structure Selectivity Relationship Analysis for the Development of Potent and Selective Human Aldose Reductase Inhibitors

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Present study describes the use of multiple pharmacophore mapping and three dimensional quantitative structure selectivity relationship (3D-QSSR) analysis for human aldose reductase (hALR2) and human aldehyde reductase (hALR1) inhibitors to develop selective molecules against hALR2. Two pharmacophore models one each for highly active hALR2 inhibitors and highly active hALR1 inhibitors were generated. Atom based 3D-QSSR analysis was performed employing docking based alignment of molecules. Sequential multi-step virtual screening was performed to screen PHASE database of approximately 1.5 million molecules. Finally, 22 potent and highly selective hALR2 inhibitors were obtained as potential hits using virtual screening protocol. This study of multiple pharmacophore mapping combined with 3D-QSSR analysis provided deep insight into the structural features requirement for selectivity and may be used as novel tool to design new selective and potent hALR2 inhibitors.
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Keywords: PHASE; diabetic complications; hALR1; hALR2; polyol pathway

Document Type: Research Article

Publication date: September 1, 2013

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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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