In-silico screening of Alpha Amylase Enzyme Inhibitors from Siddha Formulation Pungampoo Chooranam by Molecular docking analysis for the management of Type II Diabetes mellitus

Abstract

Diabetes Mellitus is a major health care problem in India with prevalence of about 66.8 million and it was expected to reach 80 million by the year 2025. Type II diabetes (T2DM) accounts for the majority of all diagnosed cases of diabetes in the world with its prevalence increasing sharply in recent decade.The inhibition of alpha-amylase an enzyme involved in the digestion of carbohydrates, can significantly reduce the post-prandial increase of blood glucose and therefore can be an important strategy in the management of blood glucose level in type II diabetic and borderline patients. The main aim of the present investigation is to screen the alpha amylase enzyme inhibition potential of novel phytocomponents such as Beta Sitosterol, Glabrin, Isolonchocarpin, Kanjone, Pongol, Sterolin, Pinnatin and Quercetin present in the formulation Pungampoo Chooranam (PPC) against target protein alpha amylase receptor with PDB code 1HNY along with the standard acarbose using computational docking analysis. The results of the study indicate that the lead pinnatin has shown highest inhibition property similar to that of the standard acarbose. The second highest docking interaction possessed by beta sitosterol followed by this Isolonchocarpin, kanjone , pongol and quercetin. The leads such as glabrin and sterolin has no interaction with any of the significant amino acid residues on the target alpha amylase. Based on the results of the In-silico screening analysis it was concluded that the compound's such as pinnatin, beta sitosterol , Isolonchocarpin, kanjone ,pongol and quercetin present in the siddha formulation PPC may possess significant anti-diabetic property by inhibition of target enzyme alpha amylase.