Journal of Engineering and Applied Sciences

Year: 2019
Volume: 14
Issue: 3 SI
Page No. 6122 - 6126

Virtual Screening of Selected Sea Cucumber Compounds as Inhibitor Human Kinesin-8

Authors : Broto Santoso

Abstract: Indonesian coastal areas have 20% of sea cucumber species from a total of 1716 species in the world. Several chemical compounds in it have been tested as antitumor. One of them, stichoposide, induce apoptosis in leukemia and colon cancer cells. There are 45 selected chemical compounds in this organism that have a molecular weight range similar to natural compounds that have been proven to be antimitotic such as vinca and taxol. In silico method has been widely used for initial screening of compound activity. This study aimed to screen in silico active inhibitors against kinesin-8 antimitotic protein by utilizing binding site pocket of taxol. The selected compounds and proteins were downloaded from the TCMSP and RCSB database, respectively. The test compounds that in the image format were converted into files that is ready to be used for screening. The software used were OSRA, MarvinSketch and Open Babel. Native ligands and proteins were prepared using chimera. Molecular docking was performed using DOCK6. The center of computational mass was obtained automatically through DOCK6 and the volume of the grid-box is made in 6 series including the value that is automatically gained. The selected volume variations have been carried out based on the results of the method validation using native ligand from protein. There are 3 and 5 volume variations for rigid and flexible ligands, respectively, based on the RMSD value of 5ogc’s target that were used. The RMSD value shows that the molecular conformation closeness can be acquired well for the target protein 5ogc in flexible search and has met the criteria of the RMSD value less than the maximum limit. Almost all tested compounds show their inability to do in silico bonds with target proteins, except for HPG-7 and CEG-3 compounds. Both have the best docking score for 87% of the total variation (HPG-7) and 100% of the total variation (CEG-3) in the flexible search method. They have greater binding affinity than the taxol docking score. In other side, stichoposide (-56.18-(-50.42) kcal/mol) do not provide better results in ligand-protein interactions than taxol (-72.05-(-64.61) kcal/mol) as antimitotic.

How to cite this article:

Broto Santoso , 2019. Virtual Screening of Selected Sea Cucumber Compounds as Inhibitor Human Kinesin-8. Journal of Engineering and Applied Sciences, 14: 6122-6126.

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