Volume 20, Issue 45, January - June, 2026

GC-MS and In-Silico Assessment of Orange Peel Phyto-compounds as Antimicrobial and Drug-Like Agents

Abalaka ME^1♦, Oloninefa SD², Attah F^1,3, Jagaba A¹

¹Department of Microbiology, Federal University of Technology, Minna, Nigeria
²Department of Biological Sciences, Kogi State University, Kabba, Kogi State, Nigeria
³Department of Microbiology, Confluence University of Science and Technology, Osara, Kogi State, Nigeria

^♦Corresponding author
Abalaka ME, Department of Microbiology, Federal University of Technology, Minna, Nigeria

ABSTRACT

Plants are valuable sources for creating new medicines because they contain many natural compounds that can have positive health effects due to their secondary metabolites. This study investigates the in silico antimicrobial activity of methanol extract of orange peels (Citrus sinensis) against strains of bacteria and fungi. Gas Chromatography–Mass Spectrometry (GC-MS) was employed to analyze the methanolic extract, known for its rich bioactive constituents, with the aim of identifying possible antimicrobial compounds. The analysis revealed eighteen compounds. In silico experiments through molecular docking using PyRx software showed different binding scores of the compounds with the selected proteins: Staphylococcus aureus, Escherichia coli, and Candida albicans. Compound No. 10 had the best docking score and favorable features compared to the control drugs (ketoconazole, ciprofloxacin, and nalidixic acid). Additionally, this outperforming compound demonstrated favorable ADME properties, confirming its potential as a drug for treating infections caused by these organisms. In conclusion, methanol extract of the orange peel possess bioactive compounds that could be used to develop promising antimicrobial drugs.

Keywords: Orange peels, Molecular Docking, Phyto-compounds, In-silico, Ligands, Proteins

Drug Discovery, 2026, 20(45), e2dd3030

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Published: 07 January 2026