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Fall 2023 challenge: phase 1 contestant

Identification of an Insulin Secretagogue: Experimental and Computational Approaches

Santosh Basnet, Natural Products Research Laboratory & Tribhuvan University, Kathmandu, Nepal

The pancreatic ATP-sensitive potassium channel (Katp ion channel along with SUR) of the pancreas, which works as a regulatory for insulin secretion, is one of the viable targets to treat diabetes. Study shows that insulin secretagogue binds to the SUR subunit. This leads to the depolarization of pancreatic β cells, activation of the voltage-gated calcium channel, and subsequent release of insulin. Therefore, in this study, we will follow experimental and computational approaches to identify a potent insulin-secreting agent from our library of natural products. In the experimental approach, we will test in mice pancreatic islets. To further investigate the molecular behavior of the ligand, a computational study will be done. In the computational investigation, we will do molecular docking and MD simulation on the Katp channel (PDB: 6JB1) using BioSolveIt and Academic Desmond, respectively. We hope the identified molecule might be a promising candidate for drug discovery against diabetes.
Santosh intends to achieve the following milestones:
  1. Within first three months, we will complete molecular docking (protein selection, protein preparation, ligand preparation and docking)
  2. Within second three months, we will complete molecular dynamics simulation.
  3. Our experimental approach is almost finished, so that at the last three months, we will do triplicate to check data reproducibility.