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Bioinformation. 2012;8(23):1125-31. doi: 10.6026/97320630081125. Epub 2012 Nov 23.

Structure based design of compounds from natural sources for diabetes and inflammation.

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  • 1Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Maraimalai (Guindy) Campus, Chennai - 600 025, INDIA.

Abstract

Medicinal plants and marine sources are important elements of indigenous medical systems worldwide. The natural drugs from medicinal plants and marine sources have received considerable interest in treatment of diabetes and inflammation. Based on literature, alpha glucosidase, aldose reductase and PTP1B enzymes were chosen as anti-diabetes targets and PLA(2) was chosen for the anti-inflammatory target. In our study, plant and bromophenols (BPs) inhibitors were screened using High Throughput Virtual screening (HTVS) followed by Induced Fit Docking (IFD) studies were carried out against diabetes and inflammation targets. The IFD result of natural inhibitors has showed favorable docking score, glide energy and hydrogen bonds interactions with the active site residues. Some of the natural inhibitors successively satisfied all the in silico parameters among the others and seem to be potent inhibitors against diabetes and inflammation.

KEYWORDS:

Aldose reductase; Diabetes; HTVS; IFD; Protein tyrosine phosphatase-1B; alpha glucosidase; phospholipase A2

PMID:
23275708
[PubMed]
PMCID:
PMC3530880
Free PMC Article
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