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ABSTRACT Diabetes mellitus is a multifaceted metabolic condition marked by hyperglycemia and consequences affecting multiple organs, requiring treatment approaches that target diverse molecular pathways. Traditional ayurvedic formulations like Ayaskriti serve as a source of bioactive phytochemicals relevant to metabolic control. This study employed an integrated in silico approach to examine the interaction potential of Ayaskriti‐derived phytoconstituents with key proteins involved in glucose homeostasis and insulin signaling. Phytochemicals were obtained from the IMPPAT database and assessed for drug‐likeness and toxicity using SwissADME and ProTox 3.0. Structure‐based molecular docking was performed against SIRT1, glucokinase, glycogen synthase kinase‐3 β (GSK‐3β), and protein tyrosine phosphatase 1B (PTP1B). The top‐ranked compounds underwent 200 ns molecular dynamics simulations, with pioglitazone as a reference. Among the analyzed phytochemicals, mollugin, a naphthoquinone derivative from Rubia cordifolia , demonstrated favorable docking scores and stable interaction patterns, particularly with GSK‐3 β . Molecular dynamics analysis showed consistent complex stability, reduced RMSD fluctuations, and maintained structural compactness. Principal component analysis and free energy landscape mapping further supported conformational stability of the mollugin–GSK‐3 β complex under simulated physiological conditions. This study provides computational insights into mollugin interaction dynamics and highlights Ayaskriti as a promising source of bioactive phytochemicals, warranting experimental validation.
Shyam et al. (Mon,) studied this question.