Medicinal Plant‐Derived Caffeoylquinic Acids as Inhibitors of Rift Valley Fever Virus: A Computational Study

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Abstract The Rift Valley fever virus (RVFV) poses a significant health threat, particularly in tropical and subtropical regions. Its symptoms include hemorrhagic fever and 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, molecular dynamics (MD) simulations, and density functional theory (DFT) against the RVFV LRP1(CR17) protein. Compounds 6 and 2 showed strong inhibitory potential with docking scores of ‐8.117 and ‐7.969 kcal/mol, respectively. The MD simulations indicated minimal deviation for these compounds, while specific protein interactions were identified. Compound 3 exhibited greater stability and lower reactivity, followed by compounds in the order: 1 > 2 > 4 > 6 > 5. Furthermore, the global electrophilicity index indicated that compound 3 (ω = 3.853 eV) is less electrophilic when accepting an electron, followed by 1 (ω = 4.192 eV), 6 (ω = 4.207 eV), 4 (ω = 4.302 eV), 2 (ω = 4.410 eV), and 5 (ω = 4.597 eV). These six caffeoylquinic acids can serve as lead compounds for drug design targeting RVFV entry proteins. Further in vitro and in vivo studies are needed to develop entry inhibitors against RVFV.

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