Abstract

Molecular docking or ligand binding in proteins is a developing field of computing. Molecular docking can be used to find the most appropriate interaction pattern between protein receptors and ligands and become the basis for the drug discovery and design based structures. The development of efficient docking methods and algorithms will be very useful in drug discovery simulation. Firefly algorithm is one of the method that can be used for molecular docking simulations. Firefly algorithm is used to find the optimal conformation of proteins and ligands so that the binding energy of the whole system is minimized. In this research, proteinligand complexes from the Protein Data Bank (PDB) were used to test the performance of the algorithm. The results show that the firefly algorithm can be used to solve molecular docking. Then this algorithm is used to solve molecular docking of alkaloid compounds SA2014 from Cinachyrella anomala sea sponges towards cyclin D1 protein in cancer. The results show that the SA2014 ligand affinity for cyclin D1 protein was higher than doxorubicin (a type of chemotherapy drug) so that the SA2014 compound have a great potential as an anticancer.

Original languageEnglish
Article number012090
JournalJournal of Physics: Conference Series
Volume1366
Issue number1
DOIs
Publication statusPublished - 7 Nov 2019
Event2nd International Conference on Applied and Industrial Mathematics and Statistics 2019, ICoAIMS 2019 - Kuantan, Pahang, Malaysia
Duration: 23 Jul 201925 Jul 2019

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