Metabolic Profiling and Antimicrobial Activity of Bistorta amplexicaulis D. Don by invitro Implicated Through Computational Studies

Hanan JavidUmar YousufRoof Ul Qadir^*Junaid MagrayBilal Ahmad WaniTajamul IslamProf Irshad A NawchooShabana Gulzar

• University of Kashmir, Srinagar, India

Ethnopharmacological relevance: Bistorta amplexicaulis (Polygonaceae) is a traditional medicinal plant used for treating various ailments, yet its key bioactivities and antimicrobial mechanisms remain largely unexplored.Aim of the study: This study aimed to evaluate the antimicrobial mechanisms of different extracts of B. amplexicaulis using standard assays and to identify molecular targets of bioactive compounds through computational approaches.Materials and methods: Phytochemical screening was carried out using qualitative, quantitative, and HR/LC-MS analyses on both aboveground and belowground parts of the plant to identify secondary metabolites. In vitro antimicrobial assays were conducted against bacterial strains (Bacillus subtilis, Staphylococcus aureus, Proteus vulgaris, Escherichia coli) and fungal strains (Aspergillus flavus, Aspergillus niger, Penicillium notatum). Ethyl acetate and methanolic extracts were tested at various concentrations. Furthermore, in silico molecular docking and molecular dynamics (MD) simulation studies were conducted to evaluate the binding affinity of identified compounds with crucial microbial target proteins.Results: Metabolite profiling revealed 32 and 25 bioactive compounds from belowground and aboveground parts, respectively. The ethyl acetate extract of the underground part exhibited the highest antibacterial activity with an inhibition zone diameter (IZD) of 18.07±0.38 mm against B. subtilis at 1000 µg/ml. The least antibacterial effect was shown by methanol extract of aboveground parts against P. vulgaris (IZD: 5.50±0.39 mm). Among antifungal assays, the ethyl acetate extract of underground parts showed the highest inhibition (84.56±2.56%) against P. notatum at 600 µg/ml, whereas the lowest activity was observed against A. flavus (26.18±2.58%) by methanol extract of aboveground parts. Docking and MD simulations confirmed strong interactions of several identified compounds with microbial target proteins, supporting the in vitro findings.Conclusion: The study provides novel insights into the antimicrobial properties and phytochemical composition of B. amplexicaulis. The integration of experimental and computational approaches highlights the plant’s potential in the development of targeted antimicrobial agents.