Adewole, P. D., *Orija, F. O., and Bamigboye, K. P.
Medical Laboratory Science, Bowen University, Iwo, Nigeria
*Correspondence to: orija.funmbi@bowen.edu.ng; 08136046292; ORCID: https://orcid.org/0009–0002–9397–9467
Abstract:
Background: Antimicrobial resistance (AMR) poses a serious global health threat, particularly by to multidrugresistant Escherichia coli, which reduces the efficacy of conventional antibiotics. Medicinal plants such as Cymbopogon citratus have gained attention as potential alternative antimicrobial sources. This study evaluated the in-silico antimicrobial potential of C. citratus phytochemicals against drug-resistant E. coli.
Methodology: The chemical structures of bioactive compounds of C. citratus were identified from the literature and retrieved from PubChem. Molecular docking was conducted using AutoDock Vina against three E. coli protein targets (1JL2, 8EY4, and 8XZU). QSAR modeling was performed using the genetic function approximation method. Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties were predicted using ADMETlab 3.0 to assess pharmacokinetics and toxicity.
Results: Ligand 16,17-dimethoxyviolanthrone of C. citratus demonstrated the strongest binding affinity, particularly against 8XZU (−9.7 kcal/mol) E. coli protein, indicating stable protein–ligand interactions. However, ADMET analysis revealed high lipophilicity, poor solubility, strong plasma protein binding, CYP enzyme inhibition potential, and predicted hepatotoxicity and cardiotoxicity risks.
Conclusion: Cymbopogon citratus contains promising bioactive compounds with potential anti-E. coli activity, but structural optimization and experimental validation are necessary to address pharmacokinetic and safety concerns before therapeutic application.
Keywords: Antimicrobial resistance, Cymbopogon citratus, drug-resistant Escherichia coli, molecular docking, ADMET screening, QSAR modeling.
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