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

Evbuomwan, Ikponmwosa Owen; Alejolowo, Omokolade Oluwaseyi; Elebiyo, Tobiloba Christiana; Nwonuma, Charles Obiora; Ojo, Oluwafemi Adeleke; Edosomwan, Evelyn Uwa; Chikwendu, J. I.; Elosiuba, Nwanneka Victoria; Akulue, Justina Chimezie; Dogunro, Festus; Rotimi, Damilare; Osemwegie, Omorefosa Osarenkhoe; Ojo, Adebola Busola; Ademowo, O G; Adeyemi, Oluyomi Stephen; Oluba, Olarewaju M.

doi:10.1080/07391102.2023.2192799

Cited by 7 publications

(3 citation statements)

References 115 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The chemicals present in C. citratus were obtained from the previous published works [4,8]. The name of each phytochemical was searched on the PubChem database on NCBI and each chemical structure was obtained in SMILES and SDF formats.…”

Section: Phytochemicals Structurementioning

confidence: 99%

“…It found application as food and ethnomedicinal ingredient [1,2]. The extracts of C. citratus possess wide array of healing properties which include antioxidant, antidiabetic, antimicrobial, anti-inflammatory, anti-flu, anti-tussive, anti-fever, and anti-malarial, activities [1][2][3][4], as well as exhibiting insecticidal and insect-repellent effects against various insects such as mosquitoes, fruit flies (Drosophila melanogaster), sand flies, and houseflies [5]. The biological or therapeutic effects of C. citratus extracts has been attributed to the rich phytochemical compounds it contained such as specifically phenolics, flavonoids and terpenoids [6].…”

Section: Introductionmentioning

confidence: 99%

“…Additionally, research has shown that streptozotocin (STZ)-induced type 1 diabetes could be mitigated by the C. citratus extracts by improving the activity of the antioxidant enzymes, liver biomarkers, levels of malondialdehyde and glutathione thereby increasing anti-inflammatory responses, as well as reducing pro-inflammatory cytokine levels [8]. In anti-malarial studies, molecular docking simulations of C. citratus phytochemicals indicated -7.8 kcal/mol as the binding affinity of swertiajaponin for Plasmodium falciparum merozoite surface protein 1 (PfMSP1), while quercetin demonstrates significant binding affinities of 8.3 and 6.8 kcal/mol with P. falciparum circumsporozoite protein (PfCSP) and P. falciparum erythrocyte membrane protein 1 (PfEMP1) respectively [4].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

ADME, Molecular Targets, Docking, and Dynamic Simulation Studies of Phytoconstituents of Cymbopogon citratus (DC.)

Ajayi,

Fatoki,

Alonge

et al. 2024

MEDIN

View full text Add to dashboard Cite

Cymbopogon citratus (DC) Stapf., is utilized in both culinary and medicinal contexts, wherein its extracts demonstrate a range of therapeutic properties, including antidiabetic, antioxidant, and anti-inflammatory activities. This investigation aimed to computationally analyze phytochemicals of C. citratus, evaluating their pharmacokinetics and binding dynamics. The findings revealed a combination of high and low gastrointestinal absorption (GIA) for C. citratus (DC.) phytochemicals, with some exhibiting permeability across the blood-brain barrier (BBB). Xanthine dehydrogenase/oxidase (XDH) emerged as the primary human molecular target of C. citratus phytocompounds, while XDH and Matrix metalloproteinase-9 (MMP9) have central connectivity in the protein interaction network. Orientin has best binding affinity with XDH (-9.083 kcal.mol-1) and MMP9 (-9.051 kcal.mol-1). Molecular dynamic (MD) simulations indicated the favorable stability and interactions of XDH with Orientin and Quercetin, respectively. In summary, this investigation underscores the potential of twenty-six (26) in C. citratus extract to combating cancer and neurodegenerative diseases through mechanisms targeting XDH and MMP9.

show abstract

Section: Phytochemicals Structurementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

ADME, Molecular Targets, Docking, and Dynamic Simulation Studies of Phytoconstituents of Cymbopogon citratus (DC.)

Ajayi,

Fatoki,

Alonge

et al. 2024

MEDIN

View full text Add to dashboard Cite

show abstract

MalariaFlow: A comprehensive deep learning platform for multistage phenotypic antimalarial drug discovery

Lin,

Cai,

Wei

et al. 2024

European Journal of Medicinal Chemistry

View full text Add to dashboard Cite

Indigenous medicinal plants used in folk medicine for malaria treatment in Kwara State, Nigeria: an ethnobotanical study

Evbuomwan,

Stephen Adeyemi,

Oluba

2023

BMC Complement Med Ther

Self Cite

View full text Add to dashboard Cite

Background Folk medicine is crucial to healthcare delivery in the underdeveloped countries. It is frequently used as a primary treatment option or as a complementary therapy for malaria. Malaria is a deadly disease which greatly threatens global public health, claiming incredible number of lives yearly. The study was aimed at documenting the medicinal plants used for malaria treatment in folk medicine in Kwara State, Nigeria. Methods Ethnobotanical information was collected from selected consenting registered traditional medicine practitioners (TMPs) through oral face-to-face interviews using in-depth, semi-structured interview guide. The ethnobotanical data were analysed, and descriptive statistical methods were used to compile them. Results Sixty-two indigenous medicinal plants, including 13 new plants, used for malaria treatment were identified in this study. The TMPs preferred decoction in aqueous solvent (34%) and steeping in decaffeinated soft drink (19%) for herbal preparations. Oral administration (74%) was the main route of administration, while leaves (40%) and stem barks (32%) were the most dominant plant parts used in herbal preparations. The most cited families were Fabaceae (15%) and Rutaceae (6%), while Mangifera indica (77.14%), Enantia chlorantha (65.71%), Alstonia boonei (57.14%) followed by Cymbopogon citratus (54.29%) were the most used plants. Besides, the antimalarial activities of many of the plants recorded and their isolated phytocompounds have been demonstrated. Furthermore, the conservation status of 4 identified plants were Vulnerable. Conclusion The study showed strong ethnobotanical knowledge shared by the TMPs in the State and provides preliminary information that could be explored for the discovery of more potent antimalarial compounds.

show abstract

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

Cited by 7 publications

References 115 publications

ADME, Molecular Targets, Docking, and Dynamic Simulation Studies of Phytoconstituents of Cymbopogon citratus (DC.)

ADME, Molecular Targets, Docking, and Dynamic Simulation Studies of Phytoconstituents of Cymbopogon citratus (DC.)

MalariaFlow: A comprehensive deep learning platform for multistage phenotypic antimalarial drug discovery

Indigenous medicinal plants used in folk medicine for malaria treatment in Kwara State, Nigeria: an ethnobotanical study

Contact Info

Product

Resources

About