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Bioinformation. 2012;8(20):980-3. doi: 10.6026/97320630008980. Epub 2012 Oct 13.

Virtual screening of plant derived compounds for aldose reductase inhibition using molecular docking.

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  • 1C. R. Rao Advanced Institute of Mathematics, Statistics and Computer Science, UoH Campus, Prof. C R Rao Road, Gachibowli, Hyderabad, 500046, INDIA.

Abstract

The role of the aldose reductase in type 2 diabetes is widely described. Therefore, it is of interest to identify plant derived compounds to inhibit its activity. We studied the protein-ligand interaction of 267 compounds from different parts of seven plants (Allium sativum, Coriandrum sativum, Dacus carota, Murrayyakoneigii, Eucalyptus, Calendula officinalis and Lycopersicon esculentum) with aldose reductase as the target protein. Molecular docking and re-scoring of top ten compounds (using GOLD, AutoDock Vina, eHiTS, PatchDock and MEDock) followed by rank-sum technique identified compound allium38 with high binding affinity for aldose reductase.

KEYWORDS:

Aldose reductase; Computer aided drug design; Molecular docking; Type 2 diabetes

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