Universitas Islam Negeri Alauddin Makassar Proceedings, Proceedings of the 1st Alauddin Health and Medical International Conference

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Analysis of Absorption and Molecular Docking of Curcumin Compounds as Inhibitors of NF-Kb for In Silico Anti-Breast Cancer Drug Candidates
Endang Adillah, Syamsuri Syakri, Surya Ningsi Karlina Amir Tahir, Bs. Titi Haerana, Dian Rezki Wijaya

Last modified: 2022-10-01


Molecular docking of curcumin ligands and the NF-Kb protein, as well as understanding the Lipinski rule of five to describe these molecules, can allow them to move across cell membranes via passive diffusion. The goal of this research is to see if curcumin molecules may be employed as breast cancer treatments. The in silico method with molecular docking was used, as well as tethering curcumin ligands that have the potential to be NF-Kb inhibitors, using several programs such as Autodock Vina (PyRx), Yasara, PyMol, and Discovery Studio 2019, as well as tethering curcumin ligands that have the potential to be NF-Kb inhibitors. Gbind had the greatest value of -6.2 kcal/mol when docked with the target protein Nuclear Factor Kaffa Beta (2DBF). The Lipinski rule of five test was used to determine the absorption qualities of substances in the body using these potential ligands. Lipinski rule of five molecular weight 368 g/mol 500 g/mol, hydrogen bond donor 2 5, hydrogen bond acceptor 6 10, Log P 3.369898 > 5, and molar refraction 102.016571 in the 40-130 range. Curcumin satisfies Lipinski's criteria and hence has the potential to be classified as a drug.

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