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image of Discovery of Polyphenolic Compounds from Mangifera indica as Potent Therapeutics for Strongyloides stercoralis Infection via Computer-aided Drug Design

Abstract

Background

The global spread of has escalated public health concerns, affecting over 600 million people worldwide. The rise in global migration has heightened the risk of transmission, underscoring the urgent need for effective treatment options.

Objective

This study aimed to investigate ten polyphenolic phytochemicals derived from as potential alternatives to combat .

Methods

The efficacy of these compounds was evaluated using computational techniques, including density functional theory (DFT) analysis, molecular docking, adsorption, distribution, metabolism, excretion, and toxicity (ADMET) assessment, and molecular dynamics (MD) simulations.

Results

DFT calculations revealed significant chemical reactivity in compounds such as kaempferol, ellagic acid, quercetin, norathyriol, mangiferin, and ferulic acid. Molecular docking identified mangiferin, quercetin, kaempferol, and norathyriol as top candidates for targeting key proteins (DAF-12) linked to infection. A 200-ns MD simulation of the protein-ligand complex demonstrated the stability and binding behavior of these compounds compared to the reference drug, thiabendazole. ADMET screening confirmed their drug-likeness. Notably, quercetin and mangiferin exhibited strong binding affinities (∆G = -42.35 and -54.57 kcal/mol, respectively), outperforming thiabendazole (∆G = -28.94 kcal/mol).

Conclusion

Quercetin and mangiferin emerge as promising alternatives to thiabendazole, offering favorable chemical reactivity, potent inhibition constants, and strong biological activity for the treatment of .

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2025-03-21
2025-09-04

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Discovery of Polyphenolic Compounds from Mangifera indica as Potent Therapeutics for Strongyloides stercoralis Infection via Computer-aided Drug Design
Bentham Science Publishers ; https://doi.org/10.2174/0115734099353596250313020805
/content/journals/cad/10.2174/0115734099353596250313020805
/content/journals/cad/10.2174/0115734099353596250313020805
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  • Article Type:     Research Article
Keywords: toxicity ; molecular docking ; Magnifera indica ; molecular dynamics simulation ; Strongyloides stercoralis

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