ANTICANCER ACTIVITY OF DOLASTATIN 10 BY MOLECULAR DOCKING METHOD
Danni Ramdhani* and Resmi Mustarichie
Abstract
Objective: Dolastatin-10 (Dol-10) is a natural compound derived from
the marine mollusk Dolabella auricularia, with prominent amino acid
residues. Dol-10 has been shown to actively induce apoptosis of lung
cancer cells and other tumor cells at nanomolar concentrations and has
been developed for lymphoma cancer cell therapy. This study aims to
determine the mechanism of the anticancer activity of Dolastatin 10
through the molecular docking method. This computational study used
several target receptors that have a dominant role in anticancer activity:
Protein Kinase B, Vascular Endothelial Growth Factor Receptor-2
(VEGFR2), and Procaspase 7. Materials and Methods: The
computational chemistry method was carried out through molecular
docking using Pyrx, Avogadro, and Discovery Studio software. The
molecular docking process was carried out using AutoDock Vina software and the results
were visualized in 2D interactions with the Discovery Studio Visualizer. Docking evaluation
was carried out by observing the parameters of the binding affinity score and the type of bond
formed between the target receptor and the ligand compound. Results: Docking scores
obtained by Dolastatin 10 against PKB -5.6 kcal/mol, VEGFR2 -7.8 kcal/mol, and
Procaspase -7.2 kcal/mol. Conclusion: Evaluation of the docking binding affinity value can
be concluded that the Dolastatin 10 compound has anticancer activity through an inhibitory
mechanism of Procaspase 7.
Keywords: Computational chemistry, molecular docking, dolastatin 10, Dolabella auricularia, anticancer, binding affinity, protein kinase B, VEGFR2, procaspase 7.
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