In silico Evaluation of the Inhibitory Potential of Cymbopogonol from Cymbopogon citratus Towards Falcipain-2 (FP2) Cysteine Protease of Plasmodium falciparum

Emmanuel T. Adetobi1, Samuel O. Akinsuyi2, Otunba A. Ahmed3, Elizabeth O. Folajimi4, Benjamin A. Babalola5*
1Department of Anatomy, Faculty of Basic Medical Sciences, College of Health Sciences, University of Ilorin, Ilorin 240003, Kwara, Nigeria
2Department of Microbiology and Cell Science, University of Florida, Gainsville, FL 32611, USA
3Daniel and Fola Biotechnology Foundation, Makoko, Lagos 101245, Nigeria
4Department of Microbiology, Faculty of Life Sciences, University of Ilorin, Ilorin 240003, Kwara, Nigeria
5Biochemistry Division, Department of Chemistry, Purdue University, West Lafayette, IN 47907, USA


Corresponding Author: [email protected]; Tel: +2348094531841
Recieved Date: 18 July 2022; Accepted Date: 04 October 2022; Published Date: 01 November
Citation:
Adetobi ET, Akinsuyi SO, Ahmed OA, Folajimi EO, Ayodipupo BB. In silico Evaluation of the Inhibitory Potential of Cymbopogonol from Cymbopogon citratus Towards Falcipain-2 (FP2) Cysteine Protease of Plasmodium falciparum. Trop J Nat Prod Res. 2022; 6(10):1687-1694. http://www.doi.org/10.26538/tjnpr/v6i10.22 


http://www.doi.org/10.26538/tjnpr/v6i10.22
Copyright:
© 2022 Adetobi et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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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 cymbopogonols 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.

Keywords: Malaria, Cymbopogonol, Falcipain-2 (FP2), Molecular docking, Drug discovery 
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ISSN: 2616-0684 (Print)
ISSN: 2616-0692 (Online)
DOI: 10.26538/tjnpr
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