GC-MS Analysis and Molecular Docking Study of Methanol Extract of Orange Peels against Selected Proteins of

Plants are important sources of potentially useful constituents for the development of new therapeutic agents because they possess a wide range of bioactive principles that have beneficial medicinal effects resulting from the combination of their secondary metabolites. The study investigates the methanolic extracts from orange peels ( Citrus sinensis ) and their potential in - silico antimicrobial activity against resistant strains of bacterial and fungal pathogens of medical importance. Gas Chromatography-Mass Spectrometry (GC-MS) was used to determine the orange peel extract of methanol, which is well-known for its bioactive components, in order to find possible antimicrobial agents. A total of eighteen phytocompounds were detected, with the most prevalent one being ethyl β-d-riboside. Molecular docking experiments were done with PyRx software to see how well the compounds bind to important proteins found in Candida albicans, Staphylococcus aureus, and Escherichia coli. Compound No. 10 (7,12-Dihydro-6,7-bis(4-hydroxyphenyl)-6H-[1,2,4]triazolo[1',5':1,2]pyrimido[5,4-c]chromen-2-ol) showed the best docking score and favorable features compares the control drugs (ketoconazole, ciprofloxacin and nalidixic acid). Additionally, the No. 10 compound's promising ADME qualities were validated by the drug-likeness evaluation, indicating that it may find application in the treatment of infectious disease caused by these pathogens. In conclusion, orange peels of methanol extract contain promising bioactive compounds that could be developed into effective antimicrobial agents.