Diabetes mellitus is a critical health concern characterized by dysregulation of carbohydrate metabolism and hyperglycemia. Human pancreatic α-amylase (HPA) and alpha-glucosidase act as catalysts for carbohydrate metabolism by hydrolysis to maltose. The inhibition of α-amylase lowers blood glucose levels and helps to alleviate hyperglycemia complications. Herein, the potential HPA inhibitors will be screened from a natural library using computational analysis. The proposed work will screen up some compounds from the library using molecular docking studies using FlexX software. The best-hit compounds will be investigated for molecular dynamic simulation studies of the stability of protein-ligand complexes. After MD simulation, the compounds will be exposed for in-vitro studies like enzymatic inhibition and IC50 studies for managing T2DM. Hence, in-silico and in-vitro outcomes will aid in identifying novel compounds to explore more effectively the management of T2DM.
Surendra Kumar intends to achieve the following milestones:
- Structure-based virtual screening of natural compounds using Biosolve IT software.
- Identification of potential compounds by performing molecular dynamic simulation studies.
- Best-hit compounds will be studied for enzymatic inhibition assay.