In silico screening of potential antidiabetic phytochemicals from Tephrosia purpurea: A polypharmacology approach

Abstract

Diabetes mellitus is a prevalent metabolic disorder characterized by elevated blood glucose levels, posing a significant global health challenge. This study investigates the therapeutic potential of phytochemicals derived from Tephrosia purpurea using molecular docking techniques as potential anti-diabetic agents. A screening of 54 bioactive molecules from T. purpurea was performed, and potential drug candidates were identified through Drug-likeness prediction and ADMET assessment. Subsequently, molecular docking simulations were executed against six molecular targets associated with diabetes, including Tyrosine Phosphatase 1B (PTP1B), Glucokinase (GK), dipeptidyl peptidase 4 (DPP4), Peroxisome proliferator-activated receptor (PPAR-γ), Pancreatic alpha-amylase (HPA) and Sodium-glucose co-transporter type 2 (SGLT2) using Autodock4. The docking results were comprehensively analyzed using Discovery Studio software. Out of the 54 screened phytochemicals, 7 compounds compounds, namely (+)-Tephrorin B, Purpurin, (+)-Tephrosone, (+)-Tephropurpurin, Tephrosin, Tephrorin A, and Rotenolone demonstrated robust binding affinities as they formed strong interactions with the active sites of their corresponding target proteins. Notably, (+)-Tephrorin B emerged as a promising lead candidate, demonstrating the highest binding affinity towards multiple receptors with no toxicity predicted. This research contributes valuable insights into the therapeutic potential of T. purpurea derived phytochemicals for managing diabetes. The findings highlight promising anti-diabetic properties of (+)-Tephrorin B, suggesting its potential as a lead compound for further development. The in silico evaluation of bioavailability and toxicity profiles aids in identifying safe and effective drug candidates, paving the way for the development of anti-diabetic agents from natural sources.