In silico Cytotoxicity of Taxol-like Weighted Compounds Contained in Sea Cucumber Using PLANTS against Protein of Human Kinesin-8

摘要

East Indonesia has abundant natural resources, one of which is sea cucumber. This organism has anticancer activity but it has not been explored further. Based on the database of Traditional Chinese Pharmacology System, it has 586 compounds. Thirty-seven of these compounds have molecular weight similar to taxol, an anticancer agent. This study confirms the anticancer activity of the compounds in silico. Target proteins, its natives, and the 37 compounds were prepared to be suitable to PLANTS software. Molecular docking for these chemicals was performed by PLANTS. The results were analyzed and visualized through PyMOL-PLIP adopting mass center and best radius sphere of native ligands from previous studies. The percentage of the ligand tests that have best PLANTS score compared to the natives of 5ocu, 5oam, and 5ogc were 73.0; 56.8; and 8.1%, respectively. Compound named HPC-3-B has the lowest score, -127 to -106 kcal/mol in all treatment conditions. Other compounds which have low score are CEG-3, kalsigerosida-Dl, kukumariosida-A3_3, pseudostikoposida-B, holothurin-B2, and psolusosida-B with PLANTS score of -128.5-(-104,5), -111.9, -1113, -102.3, -101.1, and -99.8 kcal/mol, respectively. The results of this study confirm that the several compounds in sea cucumber have potential as anticancer agents.