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bioRxiv · 10.1101/2025.04.10.648243

Computational Evaluation of Phytochemicals as Potential Anti-HIV Drugs Targeting CCR5 and CXCR4 Receptors

Nebir, S. S.·Al Arian, T.·Sarkar, B.·Moni, R.·Malek, S.·Zohora, U. S.·Rahman, M. S.
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Abstract

HIV is a major worldwide health concern; hence new therapeutic approaches are needed to fight viral resistance and enhance treatment results. HIV entrance into host cells depends on the CCR5 and CXCR4 receptors, which makes them potential targets for antiviral medication development. The objective of this study is to computationally evaluate 53 phytochemicals that target CCR5 and CXCR4 as potential anti-HIV medications. Effective anti-HIV medications were projected to be phytochemicals that may inhibit these receptors and so interfere with the HIV life cycle. AutoDock Vina was used to perform the molecular docking investigation from which six phytochemicals capable of inhibiting CCR5 and CXCR4 were identified based on the lowest docking score. i.e., Withaferin A, Oleanolic Acid, Ursolic Acid, Theaflavine, Camptothecin, and Hypericin. The SWISSADME server was utilized to decide their druglikeness properties, the ADMETlab server to predict different pharmacokinetic and pharmacodynamic properties, the PASS-Way2Drug server to evaluate their activity spectra, and the RS-WebPredictor server to figure out the metabolism in the body. They adhered to Lipinskis rule of five and had promising ADME/toxicity study result along with favorable molecular dynamics simulation. Overall, the above-mentioned six phytochemicals might have the potential to be used as alternative HIV therapeutics.

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Nebir, S. S., Al Arian, T., Sarkar, B., Moni, R., Malek, S., Zohora, U. S., Rahman, M. S.. 2025-04-16. Computational Evaluation of Phytochemicals as Potential Anti-HIV Drugs Targeting CCR5 and CXCR4 Receptors. https://doi.org/10.1101/2025.04.10.648243

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