Metabolomic profiling, in-vitro and in-silico analysis of Ayurvedic formulation Madhumehantak Churna, identifies Ptelatoside A as a potent anti-diabetic biomolecule
Abstract
Diabetes is a 21st-century epidemic affecting 10.1 crores Indians as of 2023. Ayurveda, a traditional indigenous medical practice, can be leveraged to manage diabetes, as the allopathic antihyperglycemic drugs are reported to cause severe repercussions. This study employs a combinatorial integrated approach to explore the scientific anti-diabetic prophylaxis of Madhumehantak Churna, an Ayurvedic formulation. Hydroalcoholic extract of Madhumehantak Churna (MCH) exhibited robust in-vitro enzyme inhibition and antioxidant assays. Out of 36 major phytocompounds identified by LC-MS profiling in MCH, ProTox 3.0 identified 29 phytocompounds with no significant toxicity, screened based on their toxicity (LD50). These were subjected to integrated Network pharmacology and bioinformatics, involving in-silico molecular docking, ADMET, homology modelling and simulation studies. In-silico molecular docking studies of 29 compounds with 28 proteins, including GLUT12, Myeloperoxidase, Phosphodiesterase 4D, Cathepsin B, Cathepsin S identified from literature studies and network pharmacology, devised by STRING and CYTOSCAPE, highlighted that Ptelatoside A showed the strongest binding affinities. In-silico pharmacokinetics and ADMET analysis predicted Ptelatoside A, a glucoside, to possess the requisite drug likeness parameters. GROMACS-assisted Molecular dynamics simulation (MDS), PCA and KEGG pathway identified insulin resistance and insulin signalling pathways as the probable underlying…
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