In-silico approaches of Abrus precatorius compounds as potential drug inhibitors against alpha-amylase protein (4gqr).
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Abstract
T2DM is characterized by high blood glucose levels and can result in significant consequences such as nephropathy, neuropathy, retinopathy, and cardiovascular disease. Inhibiting the digestion of dietary carbohydrates is one of the treatment options for managing postprandial hyperglycemia in T2DM. 95% patient have type II diabetes mellitus. Although many synthetic drugs have been identified against pancreatic a-amylase. These medications have side effects, and new medications are being developed to address these issues. Managing diabetes without side effects is a significant challenge. This study tested 83 active constituent derived from the plant Abrus precatorius against the human pancreatic a-amylase using in-silico computational approaches such as molecular docking and molecular dynamics simulation approaches. Schr€odinger, a drug discovery package with modules applicable for molecular docking, protein-ligand interaction analysis, molecular dynamics studies. Six active constituent, namely, the Vitexin (-10.6kcal/mol), delphinidin-3-5,diglucoside(-10.5kcal/mol,), abrusin(-9.18kcal/mol), taxifolin-3-glucoside (-8.83 kcal/mol) , pelargonidin3-glucoside (-8.72 kcal/mol), and Quercetin (-8.22 kcal/mol ). All the docking score more negative than the control ligand, i.e. Myricetin (–7.3kcal/mol). The molecular dynamics analysis suggested that top two docked compounds, it showed considerable stability within the protein’s active site. As a result, Both compounds found in this work are proposed as promising antidiabetic possibilities and should be evaluated further in vitro and in vivo
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