Molecular Docking Analysis of Compounds from Polyherbal Powder Against the Proteins Involved in Diabetes Mellitus

Abstract

Objective: The objective of the present work is to perfom in silico docking analysis against the molecular targets involved in diabetes mellitus using active compounds from Polyherbal powder. Materials and methods: Polyherbal powder is prepared using Gymnema sylvestre, Ocimum sanctum and Azadirachta indica. Three compounds from the polyherbal powder (identified using HR-LCMS) were used for the docking against the targets (α-glucosidase, α amylase, peroxisome proliferator activated receptor gamma). Docking was performed using Autodock 4.2 software. Pymol was used for the visualization of the docking result files. Results: Binding energy of Usnic acid (-4.25 kcal/mol for 1PRG, -6.69 kcal/mol for 3WY1, -5.72 kcal/mol for 4GQQ) was low as that of standard drug Metformin (-5.07 kcal/mol for 1PRG, -6.3 kcal/mol for 3WY1, -4.02 kcal/mol for 4GQQ). Conclusion: The polyherbal powder containing the lead compounds can be used for the treatment of diabetes mellitus.

A study of molecular docking of l-tryptophan ligand as a compound in pineapples and bananas binding with the human serotonin transporter (SERT)

“…The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. 14 Molecular docking was carried out through several stages including preparation and optimization of the 3D structure of the test compound, preparation of the 3D structure of the serotonin transporter (SERT), method validation, and docking of the test compound with SERT.…”