Exploring the therapeutic potential of phytocompounds from selected medicinal plants for type2 diabetes mellitus management through computational analysis

Since prehistoric times, medicinal plants have served as a critical source of bioactive compounds for treating numerous ailments, including Type 2 Diabetes Mellitus (T2DM). This study uses insilico methods to investigate the anti-diabetic mechanism of selected polyphenols and terpenoids derived from medicinal plants against key therapeutic targets. Phytocompounds were cataloged from biological databases, computational studies were performed by appropriate databases (AutoDock vina, Desmond module of Schrodinger) and screened for drug-likeness using ADME analysis via ADMETlab 3.0, and Swiss ADME filtering for compliance with Lipinski's Rule of 5. Molecular docking evaluated binding affinities of the screened compounds with three major T2DM targets: PPARgamma, alpha-amylase, and SGLT2. The most favorable complexes—isorhamnetin–PPARgamma, cucurbitacin E–alpha amylase, and isovitexin–SGLT2—were subjected to 100 ns molecular dynamics simulations. These complexes demonstrated stable and robust interactions comparable to the standard anti-diabetic drugs (pioglitazone, rosiglitazone, acarbose, voglibose, and dapagliflozin). The high binding affinity and stability observed suggest that isorhamnetin, cucurbitacin E, and isovitexin are promising, multi-mechanistic candidates for T2DM treatment that warrant further in vitro and in vivo validation to develop them into potential antidiabetic agensts.