In Silico ADME, Bioactivity, Toxicity Predictions and Molecular Docking Studies Of A Few Antidiabetics Drugs

Computer-aided drug design (CADD) methodologies have become essential in modern drug discovery, offering significant cost and time efficiency. By analyzing the physicochemical properties, bioactivity, and toxicity profiles of existing drugs, researchers can identify key pharmacophoric features crucial for designing novel compounds targeting specific biological pathways. In this study, 27 FDA-approved antidiabetic drugs (since 1957) were selected for computational analysis. Their physicochemical properties, bioactivity scores, and toxicological profiles were predicted using various tools, including Molinspiration, SwissADME, Osiris Properties Explorer, and pkCSM. Additionally, molecular docking studies were performed using CB-Dock against target proteins with PDB IDs: 4YVV, 5G5J, 5Y2T, 7Y1J, 6B1E, 2PDK, 5NN6, 7Y0B, and 3UA1. Among the selected compounds, 25 adhered to Lipinski’s Rule of Five, suggesting good oral bioavailability. However, certain compounds exhibited toxicity risks, such as mutagenicity and tumorigenicity, as predicted by the Osiris Properties Explorer. Molecular docking facilitated the investigation of drug-target interactions, providing insights into binding mechanisms. These findings contribute to the rational design of novel antidiabetic drugs with improved efficacy and safety.