2022
DOI: 10.12982/cmujns.2022.012
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Computational Study of Garlic Compounds as Potential Anti-Cancer Agents for the Inhibition of CCR5 and CXCR4

Abstract: Current cancer treatment methods are still inadequate due to the complexity of the cancer progression mechanism, which involves multiple genes, proteins, and signaling pathways. The discovery and validation of novel anticancer compounds remains challenging. Garlic has many medicinal properties that can combat various diseases. Organosulfur present in garlic has been shown to induce apoptosis in cancer cells; however, the underlying mechanism of action of non-organosulfur compounds from garlic in controlling ca… Show more

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“…The affinity value was determined with the Gibbs free energy (ΔG) in kcal/mol unit. ΔG value is negative when the docking system reaches equilibrium at a constant temperature and pressure (Balqis et al, 2022;Du et al, 2016). In the TNFR-ligands, the binding affinity of aspirin was -5.8 kcal/mol, while values of -9.8 kcal/mol and 8.2 kcal/mol were obtained from kaempferitrin and catechin, respectively.…”
Section: Discussionmentioning
confidence: 99%
“…The affinity value was determined with the Gibbs free energy (ΔG) in kcal/mol unit. ΔG value is negative when the docking system reaches equilibrium at a constant temperature and pressure (Balqis et al, 2022;Du et al, 2016). In the TNFR-ligands, the binding affinity of aspirin was -5.8 kcal/mol, while values of -9.8 kcal/mol and 8.2 kcal/mol were obtained from kaempferitrin and catechin, respectively.…”
Section: Discussionmentioning
confidence: 99%