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Molecular Docking Alkaloids Compound (Trisindoline and SA2014) towards Mutated 273 Residue p53 Protein

Biology Department, Faculty of Science, Institut Teknologi Sepuluh Nopember, Surabaya, Indonesia
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Defective p53 could allow abnormal cells to proliferate, resulting in cancer. Mutant p53 protein involved in more than 50% of cancers, so it requires a mutant p53 stabilizer compound. Some examples of these
compounds are Trisindoline and SA2014. The aim of this study was to know the difference of docking score and amino acids that play a role in an activity of alkaloids compound Trisindoline and SA2014 against p53 protein. The method used in this research was molecular docking method of AutoDockVina in PyRx software, YASARA, MarvinSketch, Open Babel and VMD (Visual Molecular Dynamic). Data analysis was performed using docking scores compared to Doxorubicin and amino acid residues in the interaction
between testing ligand and target protein. Amino acid residues that played a role in the interaction of SA2014-p53 were less than Trisindoline-p53 interactions. These results indicated that the Trisindoline 2 had the greatest potential as a mutant p53 stabilizer and inhibited the proliferation of cancer cells through the interaction of the closest amino acids threonine with the distance of 1,34 Å.
Key words : Docking score, AutoDockVina in PyRx software, YASARA, MarvinSketch, docking ligand score