In Silico Evaluation of Potential Ligands of Cancer Cells for Surfactin from Bacillus spp.
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Molecular docking



Submitted : 2023-04-29
Accepted : 2023-05-14
Published : 2023-05-29


Cancer is one of the most prevalent diseases worldwide, which causes significant morbidity and mortality. Designing and developing a potential anti-cancer drug is an active field of research worldwide. Microorganisms have been considered a potential source of anti-cancer drugs. One such microbe-derived compound is surfactin, which shows potential anti-cancer activities. In this study, we evaluated the binding potential of surfactin with several cancer cell ligands via an in-silico approach. Hence, molecular docking studies were performed to test the binding potential of surfactin against four targets. The analyses revealed that surfactin from Bacillus sp. can bind with the targeted ligands (coenzyme A, D-leucine, glycerol, and (R)-3-hydroxytetradecanal) with significant affinity. Surfactin showed the highest binding affinity (-7.7 kcal mol-1) to coenzyme A among the targeted ligands. These results may be useful for developing anti-cancer drugs. Nevertheless, further experimental studies are needed to investigate the ligand binding capacity and anti-cancer potential of such surfactin-like molecules.


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