Structure based design of compounds from natural sources for diabetes and inflammation |
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Authors: | Sivasubramanian Suhitha Krishnaswamy Gunasekaran Devadasan Velmurugan |
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Institution: | 1Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Maraimalai (Guindy) Campus, Chennai – 600 025, INDIA;2Bioinformatics Infrastructure Facility, University of Madras, Maraimalai (Guindy) Campus, Chennai – 600 025, India |
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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 PLA2 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. |
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Keywords: | Diabetes Aldose reductase Protein tyrosine phosphatase-1B alpha glucosidase phospholipase A2 HTVS IFD |
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