In Silico Approach for Lead Identification and Optimization Of Antidiabetic Compounds

Diabetes is the group of metabolic diseases and today is the 3rd leading cause of death in humans. In the present study the problem of designing most effective antidiabetic drug was solved by using computer aided drug designing (CADD) technique. Molecular docking studies of antidiabetic compounds were carried out with human target protein having pdb id: 3Q6E in order to find out the most active antidiabetic drug having high inhibitory activity. Docking of 59 selected compounds having antidiabetic activity was done with the active site of protein 3Q6E and a most active lead compound was identified on the basis of strong binding interaction with target protein and IC 50 value from the selected compounds. Three type of interactions were calculated by using VMD; Hydrogen bonding, hydrophobic and ionic interactions. Four analogues of the lead compound were designed to enhance its activity against diabetes. Analogues were docked with protein 3Q6E by using AutoDock Vina and their interactions showed that they could use as antidiabetic agent with suitable drug-like properties as compared to other active drugs for diabetes and therefore could be recommended for further studies.