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The DPP-4 inhibition is an interesting target for the development of antidiabetic agents which promotes the longevity of GPL-1(Glucagon-like peptide 1). The current study was intended to assess DPP-4(Dipeptidyl Peptidase-4) inhibition mediated antidiabetic effect of phytocompounds of an aqueous fruit extract of  Withania coagulans  (Stocks) Dunal by  in-vitro ,  in-silico  and  in-vivo  approaches. The phytoconstituents screening was executed by LCMS (Liquid Chromatography with tandem mass spectrometry). The  in-vitro  and  in-vivo , DPP-4 assays were performed by using available kits. The  in-vitro  DPP-4 activity was inhibited up to 68.3% by the test extract. Accordingly,  in-silico  determinations of molecular docking, molecular dynamics and pharmacokinetics were performed between the target enzyme DPP-4 and leading phytocompounds. The molecular dynamics authenticated the molecular docking data by crucial parameters of cytosolic milieu by the potential energy, RSMD (Root Mean Square Deviation), RSMF (Root Mean Square Fluctuation), system density, NVT (Number of particles at fixed volume, ensemble) and NPT (Number of particles at fixed pressure, ensemble). Accordingly, ADMET predictions assessed the druggability profile. Subsequently, the course of the test extract and the sitagliptin (positive control), instigated significant ( p  ≤ 0.001) ameliorations in HOMA indices and the equal of antioxidants in nicotinamide-streptozotocin induced type 2 diabetic animal model. Compassionately, the histopathology represented increased pancreatic cellular mass which caused in restoration of histoarchitectures. It has been concluded that phytoconstituents in  W. coagulans  aqueous fruit extract can regulate DPP-4, resulting in improved glucose homeostasis and enhanced endocrinal pancreatic cellular mass. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

DPP-4 inhibition mediated antidiabetic potential of phytoconstituents of an aqueous fruit extract of  Withania coagulans  (Stocks) Dunal:  in-silico ,  in-vitro  and  in-vivo  assessments