Title : Integrated experimental and computational assessment of the multifaceted bioactivities of Dillenia pentagyna Roxb. bark extracts
Abstract:
Background: Medicinal plants are valuable sources of bioactive compounds with potential pharmaceutical applications. Dillenia pentagyna Roxb. has attracted interest for its potential medicinal properties, yet its diverse pharmacological activities and underlying mechanisms require further investigation. This study aims to characterize the biological activities of its bark extracts and explore their potential therapeutic relevance through integrated experimental and computational approaches
Methodology: Chloroform, methanol, and rectified spirit (RS) extracts of D. pentagyna bark are evaluated using in vitro, in vivo, and in silico approaches. In vitro assays include cytotoxicity, antioxidant activity using DPPH and ABTS methods, antimicrobial activity against bacterial and fungal strains, and antidiabetic activity. In vivo investigations encompass antidiabetic, anti-inflammatory, analgesic, antidiarrheal, antidiuretic, antihyperlipidemic, and hepatoprotective activities in a CClâ‚„-induced model. Computational analyses include ADME profiling, toxicity prediction, molecular docking and interaction analysis, density functional theory (DFT), molecular dynamics simulation, and PASS prediction.
Results: Comparative evaluation of the three extracts will help establish their respective biological activity profiles and identify promising pharmacological properties. Integration of the experimental findings with computational predictions will provide complementary evidence regarding potential molecular targets, predicted pharmacokinetic characteristics, toxicity-related properties, and protein–ligand interactions. This combined analysis will help prioritize extracts and candidate compounds for further investigation based on the strength and consistency of the available evidence.
Conclusion: This integrated investigation aims to advance understanding of the pharmacological potential of D. pentagyna bark extracts. The findings may guide future bioactive compound identification, mechanistic studies, and early-stage drug discovery, while supporting further evaluation of the efficacy and safety of promising candidates.
Keywords: Dillenia pentagyna, Bark Extracts, Pharmacological Activities, Antioxidant Activity, Antidiabetic Activity, Molecular Docking, Drug Discovery.
