In silico Evaluation of the Inhibitory Potential of Cymbopogonol from Cymbopogon citratus Towards Falcipain-2 (FP2) Cysteine Protease of Plasmodium falciparum http://www.doi.org/10.26538/tjnpr/v6i10.22

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Published: Oct 1, 2022
Keywords:
Malaria,, Cymbopogonol,, Falcipain-2 (FP2),, Molecular docking,, Drug discovery.

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Emmanuel T. Adetobi
Department of Anatomy, Faculty of Basic Medical Sciences, College of Health Sciences, University of Ilorin, Ilorin 240003, Kwara, Nigeria
Samuel O. Akinsuyi
Department of Microbiology and Cell Science, University of Florida, Gainsville, FL 32611, USA
Otunba A. Ahmed
Daniel and Fola Biotechnology Foundation, Makoko, Lagos 101245, Nigeria
Elizabeth O. Folajimi
Department of Microbiology, Faculty of Life Sciences, University of Ilorin, Ilorin 240003, Kwara, Nigeria
Benjamin A. Babalola
Biochemistry Division, Department of Chemistry, Purdue University, West Lafayette, IN 47907, USA

Abstract

Antimicrobial resistance is a major challenge militating against the health of people globally. Plasmodium falciparum has developed resistance to current drugs used in tackling malaria, and this has remarkably contributed to an increased mortality rate in Sub-Saharan Africa. The inhibitory potential of cymbopogonol against Falcipain-2 (FP2) of the Plasmodium falciparum parasite was evaluated and achieved using a computational approach in this study. SwissADME, ADMETLab, and PROTOX-II servers were used to evaluate cymbopogonol's absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties in comparison to the other ligands. The test compound had a better docking score of – 8.40 kcal/mol compared to the standard and co-crystallized ligand. The compound also had a hydrophobic interaction with LEU I:78, MET I:29, VAL I:44, VAL I:47, LEU I:25, and ARG I:43 present in the FP2 receptor- binding motif of the malaria parasite. The compound also possesses a favorable ADMET characteristics and demonstrated no tendency towards hERG inhibition, hepatotoxicity, carcinogenicity, mutagenicity, or drug-liver injury. Therefore, cymbopogonol may be used for experimental research and future medication development for the successful treatment of malaria.


 

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How to Cite
T. Adetobi, E., O. Akinsuyi, S., A. Ahmed, O., O. Folajimi, E., & A. Babalola, B. (2022). In silico Evaluation of the Inhibitory Potential of Cymbopogonol from Cymbopogon citratus Towards Falcipain-2 (FP2) Cysteine Protease of Plasmodium falciparum: http://www.doi.org/10.26538/tjnpr/v6i10.22. Tropical Journal of Natural Product Research (TJNPR), 6(10), 1687-1684. https://tjnpr.org/index.php/home/article/view/1247
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Vol. 6 No. 10 (2022): Tropical Journal of Natural Product Research
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Articles
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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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