Potential of Garlic (Allium sativum L.) Compounds as Anti breast cancer Candidates: Computational Study
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Abstract
Garlic (Allium sativum L.) and its derivatives have shown potential in controlling breast cancer, reducing the undesirable side effects of anticancer agents, and increasing their anticancer effectiveness. Computational research was conducted using various methods such as molecular docking using PyRx and molecular dynamic using Desmond, Drug Scan using Lipinski's Rule of Five, and toxicity analysis using the pkCSM website on garlic compound derivatives. The results of molecular docking of 106 compounds showed that Ergosterol exhibited lower free energy at the progesterone (1SQN) (-12.05 kcal/mol) and estrogen receptors (6PSJ) (-10.76 kcal/mol) than tamoxifen (1SQN = -10.00 kcal/mol and 6PSJ = -10.42 kcal/mol). Furthermore, the results of the 100 ns molecular dynamic simulation revealed that Naringenin, which binds to the progesterone receptor (1SQN), and Quercetin O-rhamnoside, which binds to the estrogen receptor (6PSJ), were the most stable. Based on the toxicity test results, only the Ergosterol compound was found to be hepatotoxic, while hyperin was toxic according to AMES parameters. Based on the study results, Naringenin and Quercetin O-rhamnoside demonstrated the highest stability, making them potential candidates as breast anticancer agents derived from garlic (Allium sativum L.)
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