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Metabolomic profile, anti-trypanosomal potential and molecular docking studies of Thunbergia grandifolia

by Al-Rashood, Sara T. , Abdelmohsen, Usama Ramadan , Majrashi, Taghreed A. , El Hassab, Mahmoud A. , Rateb, Mostafa E. , Akil, Lina , Mostafa, Nada M. , El-Sherief, Hany A. M. , El-Nashar, Heba A. S. , Khadra, Ibrahim , Binjubair, Faizah A. , Sayed, Ahmed M. , Eldehna, Wagdy M.

in Acanthaceae / Antiparasitic agents / Chromatography / Eclampsia / Flavonoids / Free energy / in silico / inverse docking / LC-MS / Leaves / Lignans - pharmacology / Liquid chromatography / Mass spectrometry / Mass spectroscopy / Metabolism / Metabolites / Metabolomics / Molecular Docking Simulation / Natural products / Particle size / Pharmaceutical sciences / Pharmacy / Phenolic acids / Phytochemicals / Plant extracts / Plant Extracts - chemistry / Plant Extracts - pharmacology / Protozoa / Research Paper / Scientific imaging / Solvents / Thunbergia / Thunbergia grandifolia / Toxicity / Trypanosoma brucei / Trypanosoma brucei brucei / Trypanosomiasis

2023

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2023

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2023

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Journal Article

Metabolomic profile, anti-trypanosomal potential and molecular docking studies of Thunbergia grandifolia

Al-Rashood, Sara T.,

Abdelmohsen, Usama Ramadan,

Majrashi, Taghreed A.,

El Hassab, Mahmoud A.,

Rateb, Mostafa E.,

Akil, Lina,

Mostafa, Nada M.,

El-Sherief, Hany A. M.,

El-Nashar, Heba A. S.,

Khadra, Ibrahim,

Binjubair, Faizah A.,

Sayed, Ahmed M.,

Eldehna, Wagdy M.

2023

Overview

Trypanosomiasis is a protozoan disease transmitted via Trypanosoma brucei. This study aimed to examine the metabolic profile and anti-trypanosomal effect of methanol extract of Thunbergia grandifolia leaves. The liquid chromatography-high resolution electrospray ionisation mass spectrometry (LC-HRESIMS) revealed the identification of fifteen compounds of iridoid, flavonoid, lignan, phenolic acid, and alkaloid classes. The extract displayed a promising inhibitory activity against T. brucei TC 221 with MIC value of 1.90 μg/mL within 72 h. A subsequent in silico analysis of the dereplicated compounds (i.e. inverse docking, molecular dynamic simulation, and absolute binding free energy) suggested both rhodesain and farnesyl diphosphate synthase as probable targets for two compounds among those dereplicated ones in the plant extract (i.e. diphyllin and avacennone B). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling of diphyllin and avacennone were calculated accordingly, where both compounds showed acceptable drug-like properties. This study highlighted the antiparasitic potential of T. grandifolia leaves.

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Publisher

Taylor & Francis,Taylor & Francis Ltd,Taylor & Francis Group

Subject

Acanthaceae

/ Antiparasitic agents