Articles Accepted

MOLECULAR DOCKING AND ADMET BASED MINING OF NATURAL COMPOUNDS FROM PTEROCARPUS MARSUPIUM AGAINST PRIME TARGETS OF DIABETES MELLITUS
by Ms. Siddhi, 29 Aug 2023

In Ayurvedic system of medicine, Pterocarpus marsupium Linn bark extract is used for the treatment of diabetes. To gain an insight into the antidiabetic mode of action of this plant, phytochemicals were subjected to computational studies against six molecular targets of diabetes. Compounds with highest binding affinity were subjected to drug likeliness study. Vijayoside was found to have maximum affinity (-8.5 Kcal/mol) with N-terminal Subunit of Human Maltase-Glucoamylase. The binding energies of O-α-L-rhamnopyranosyloxy4′methoxy-5-hydroxy isoflavone was found to be maximum with C-terminal (-10.0 Kcal/mol). Danugliprion, a standard was found to have maximum binding affinity (-11.4 Kcal/mol) with Glucagon like peptide-1. Pteroside was found to bind favorably (-7.5 Kcal/mol) with N-terminal Sucrase-Isomaltase. For other receptors, 7-O-α-L-rhamnopyranosyloxy-4′-methoxy-5-hydroxy isoflavone was found to have stable interactions (-10.2 and -8.2 Kcal/mol for PPAR– α and PPAR–ϒ). These selected three phytochemicals exhibited druggability properties. Further, in vitro and in vivo studies may fully validate the results.

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