In silico modeling revealed phytomolecules derived from Cymbopogon citratus (DC.) leaf extract as promising candidates for malaria therapy.

Autor:	Evbuomwan IO; SDG #03 Group - Good Health and Well-Being Research Cluster, Landmark University, Omu-Aran, Nigeria.; Department of Biochemistry, Landmark University, Omu-Aran, Nigeria.; Department of Food Science and Microbiology, Landmark University, Omu-Aran, Nigeria., Alejolowo OO; SDG #03 Group - Good Health and Well-Being Research Cluster, Landmark University, Omu-Aran, Nigeria.; Department of Biochemistry, Landmark University, Omu-Aran, Nigeria., Elebiyo TC; Department of Biochemistry, Landmark University, Omu-Aran, Nigeria., Nwonuma CO; SDG #03 Group - Good Health and Well-Being Research Cluster, Landmark University, Omu-Aran, Nigeria.; Department of Biochemistry, Landmark University, Omu-Aran, Nigeria., Ojo OA; Phytomedicine, Molecular Toxicology and Computational Biochemistry Research Group, Department of Biochemistry, Bowen University, Iwo, Nigeria., Edosomwan EU; Department of Animal and Environmental Biology, University of Benin, Benin City, Nigeria., Chikwendu JI; Department of Parasitology and Entomology, Nnamdi Azikiwe University, Awka, Nigeria., Elosiuba NV; Department of Parasitology and Entomology, Nnamdi Azikiwe University, Awka, Nigeria., Akulue JC; Department of Medical Laboratory Science, Nnamdi Azikiwe University, Awka, Nigeria., Dogunro FA; Federal Ministry of Health/National Arbovirus and Vectors Research Centre, Enugu, Nigeria., Rotimi DE; SDG #03 Group - Good Health and Well-Being Research Cluster, Landmark University, Omu-Aran, Nigeria.; Department of Biochemistry, Landmark University, Omu-Aran, Nigeria., Osemwegie OO; Department of Food Science and Microbiology, Landmark University, Omu-Aran, Nigeria., Ojo AB; Department of Biochemistry, Ekiti State University, Ado-Ekiti, Nigeria., Ademowo OG; Department of Pharmacology and Therapeutics, Faculty of Basic Medical Sciences, University of Ibadan, Ibadan, Nigeria.; Drug Research Laboratory, Institute of Advanced Medical Research and Training (IMRAT), College of Medicine, University of Ibadan, Ibadan, Nigeria., Adeyemi OS; SDG #03 Group - Good Health and Well-Being Research Cluster, Landmark University, Omu-Aran, Nigeria.; Department of Biochemistry, Landmark University, Omu-Aran, Nigeria.; Laboratory of Sustainable Animal Environment, Graduate School of Agricultural Science, Tohoku University, Osaki, Miyagi, Japan., Oluba OM; SDG #03 Group - Good Health and Well-Being Research Cluster, Landmark University, Omu-Aran, Nigeria.; Department of Biochemistry, Landmark University, Omu-Aran, Nigeria.
Jazyk:	angličtina
Zdroj:	Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Jan-Feb; Vol. 42 (1), pp. 101-118. Date of Electronic Publication: 2023 Mar 28.
DOI:	10.1080/07391102.2023.2192799
Abstrakt:	The emergence of varying levels of resistance to currently available antimalarial drugs significantly threatens global health. This factor heightens the urgency to explore bioactive compounds from natural products with a view to discovering and developing newer antimalarial drugs with novel mode of actions. Therefore, we evaluated the inhibitory effects of sixteen phytocompounds from Cymbopogon citratus leaf extract against Plasmodium falciparum drug targets such as P. falciparum circumsporozoite protein (PfCSP), P. falciparum merozoite surface protein 1 (PfMSP1) and P. falciparum erythrocyte membrane protein 1 (PfEMP1). In silico approaches including molecular docking, pharmacophore modeling and 3D-QSAR were adopted to analyze the inhibitory activity of the compounds under consideration. The molecular docking results indicated that a compound swertiajaponin from C. citratus exhibited a higher binding affinity (-7.8 kcal/mol) to PfMSP1 as against the standard artesunate-amodiaquine (-6.6 kcal/mol). Swertiajaponin also formed strong hydrogen bond interactions with LYS29, CYS30, TYR34, ASN52, GLY55 and CYS28 amino acid residues. In addition, quercetin another compound from C. citratus exhibited significant binding energies -6.8 and -8.3 kcal/mol with PfCSP and PfEMP1, respectively but slightly lower than the standard artemether-lumefantrine with binding energies of -7.4 kcal/mol against PfCSP and -8.7 kcal/mol against PfEMP1. Overall, the present study provides evidence that swertiajaponin and other phytomolecules from C. citratus have modulatory properties toward P. falciparum drug targets and thus may warrant further exploration in early drug discovery efforts against malaria. Furthermore, these findings lend credence to the folkloric use of C. citratus for malaria treatment.Communicated by Ramaswamy H. Sarma.
Databáze:	MEDLINE
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