Molecular Docking and Pharmacological Property Analysis of Antidiabetic Agents from Medicinal Plants of Bangladesh against Type II Diabetes: A Computational Approach
Diabetes Mellitus (DM) is a metabolic disorder which affects the people of almost all ethnic groups around the world severely. The effect of this disease involves lifelong suffering and has no permanent cure till now. Although different medications are available in the market but they are not accessible to every person due to their high cost, requirement of frequent administration and inability to alleviate diabetes permanently. Plant derived compounds are being commonly used by many people, specifically by those in rural areas of many countries as ayurvedic source of antidiabetic agents and these are more preferable to everyone due to their less toxicity and side effects. These compounds work by variety of mechanisms which involve different interactions between effective compounds and target proteins in the metabolic pathway. Molecular docking study helps in determining the interaction between specific ligands and receptors to specify the best lead that fits the target. This study has been designed to investigate the interactions with the aid of computational simulation tool between medicinal plant derived antidiabetic agents (Aegeline, Gallic Acid, Mangiferin and Quercetin) and a glucose metabolism regulatory target enzyme involved in type II diabetes, Glycogen Synthase Kinase-3 Beta (GSK3B) to assist potential antidiabetic drug search from natural source.
ADME/T test assists in determining various physicochemical and pharmacological properties of lead molecules like their extent of adsorption inside the cell, extent of metabolism, solubility, blood brain barrier permeability, mutagenicity, carcinogenicity etc. which are the major prerequisites before marketing a drug. Quercetin performed well in overall experiment suggesting the best finding of the experiment.
However, further in vitro/in vivo study is required to find out the best remedy of diabetes.
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