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

HIV is still 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 C-C chemokine receptor type-5 (CCR5) and C-X-C chemokine receptor type-4 (CXCR4), which makes them potential targets for antiviral medication development. The objective of this study is to computationally evaluate 53 phytochemicals that target the C-C chemokine receptor type-5 (CCR5) and C-X-C chemokine receptor type-4 (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. The SWISSADME server was utilized to decide the druglikeness properties of these phytochemicals, 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. The six phytochemicals that were capable of suppressing CCR5 and CXCR4 were Withaferin A, Oleanolic Acid, Ursolic Acid, Theaflavine, Camptothecin, and Hypericin. The acceptable docking scores for these phytochemicals were less than -8.8 kcal/mol. They also adhered to Lipinski\'s rule of five and had promising ADME/toxicity study results, indicating their drug-likeness properties. Also, these compounds produced strong likelihood ratings (around 1.0) in activity spectra analysis and site of metabolism prediction, demonstrating their potency as powerful bioactive agents. Additionally, the molecules were exposed to sophisticated molecular dynamics simulation to assess their binding properties under a simulated physiological environment. Their performance in this investigation was efficient compared to the positive controls. According to the techniques and resources used in this study, the six phytochemicals might be used as alternative HIV therapeutic solutions.