Molecular Docking Analysis of Zerumbone Derivatives as XIAP-BIR3 Inhibitor for Anticancer Agent
DOI:
https://doi.org/10.11594/nstp.2024.4602Keywords:
In silico, zerumbone, cancer, XIAP-BIR3Abstract
Cancer is the second most common cause of death worldwide. Common therapies used to treat cancer include radiation, chemotherapy, and surgery. However, resistance to treatment often gives a challenging problem, and new alternative therapies derived from natural compounds are needed. Zerumbone is terpenoid compound with various biological activities, including anti-tumor and anti-cancer. This study aims to investigate the activity of Zerumbone and its derivatives against the XIAP-BIR3 protein. The target protein used PDB ID: 4KMP as inhibitor of XIAP-BIR3. There are 21 zerumbon derivatives retrieved from published article. Docking of zerumbone derivatives was performed using Autodock 1.5.6. Molecular docking result showed derivative 6 of Zerumbone has potential as an anti-cancer agent with a binding energy of -7.84 kcal/mol; meanwhile, the reference inhibitor has a binding energy of -5.21 kcal/mol. These results of the study indicate that the development of inhibitor XIAP-BIR3 may be a potential strategy in cancer treatment and zerumbone derivatives are predicted to be potential candidates that can be analyzed further.
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Copyright (c) 2024 Winni Nur Auli, Nisa Yulianti Suprahman, Riri Fauziyya, Sarmoko, Arif Ashari, Safia Fazila, Qurrota A`yun Azzahrah, Romualdo Pasaribu, Putri Liswatini, Ihza Adzkiya Mubarak Al-Husni, Dinda Naila Dhiya Salsabila
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