Medicinal Plant‐Derived Caffeoylquinic Acids as Inhibitors of Rift Valley Fever Virus: A Computational Study DOI Creative Commons
Garland K. More, Charmy Twala, Kgaugelo C. Tapala

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(12)

Published: March 1, 2025

Abstract The Rift Valley fever virus (RVFV) poses a significant health threat, particularly in tropical and subtropical regions. Its symptoms include hemorrhagic miscarriages, with no approved therapies available. A promising approach for treatment involves targeting host proteins that facilitate viral entry. Six bioactive caffeoylquinic acids were analyzed through molecular docking, dynamics (MD) simulations, density functional theory (DFT) against the RVFV LRP1(CR17) protein. Compounds 6 2 showed strong inhibitory potential docking scores of ‐8.117 ‐7.969 kcal/mol, respectively. MD simulations indicated minimal deviation these compounds, while specific protein interactions identified. Compound 3 exhibited greater stability lower reactivity, followed by compounds order: 1 > 4 5. Furthermore, global electrophilicity index compound (ω = 3.853 eV) is less electrophilic when accepting an electron, 4.192 eV), 4.207 4.302 4.410 5 4.597 eV). These six can serve as lead drug design entry proteins. Further vitro vivo studies are needed to develop inhibitors RVFV.

Language: Английский

Medicinal Plant‐Derived Caffeoylquinic Acids as Inhibitors of Rift Valley Fever Virus: A Computational Study DOI Creative Commons
Garland K. More, Charmy Twala, Kgaugelo C. Tapala

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(12)

Published: March 1, 2025

Abstract The Rift Valley fever virus (RVFV) poses a significant health threat, particularly in tropical and subtropical regions. Its symptoms include hemorrhagic miscarriages, with no approved therapies available. A promising approach for treatment involves targeting host proteins that facilitate viral entry. Six bioactive caffeoylquinic acids were analyzed through molecular docking, dynamics (MD) simulations, density functional theory (DFT) against the RVFV LRP1(CR17) protein. Compounds 6 2 showed strong inhibitory potential docking scores of ‐8.117 ‐7.969 kcal/mol, respectively. MD simulations indicated minimal deviation these compounds, while specific protein interactions identified. Compound 3 exhibited greater stability lower reactivity, followed by compounds order: 1 > 4 5. Furthermore, global electrophilicity index compound (ω = 3.853 eV) is less electrophilic when accepting an electron, 4.192 eV), 4.207 4.302 4.410 5 4.597 eV). These six can serve as lead drug design entry proteins. Further vitro vivo studies are needed to develop inhibitors RVFV.

Language: Английский

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