MOLECULAR DOCKING STUDIES OF CANTHIN-6-ONE FROM SIMAROUBA GLAUCA AGAINST EGFR TYROSINE KINASEAbstract
In recent years, in silico approaches have been predicting novel drug targets. The objective of this study was to analyze the inhibitory action of canthin-6-one alkaloid by computational docking studies. For this study, natural metabolite canthin-6-one isolated from Simarouba glauca was used as ligand for molecular interaction. The crystallographic structure of molecular target Epidermal Growth Factor Receptor (EGFR) tyrosine kinase was obtained from Protein Data Bank (PDB) database (PDB ID: 1M17). Gemcitabine, Cisplatin and Thiotepa were taken as the standard for comparative analysis. Computational docking analysis was performed by using online program PATCHDOCK. The canthin-6-one showed optimum binding affinity with a molecular target (EGFR – tyrosine kinase) with the binding energy of (-248.25) as compared to the standard drugs Gemcitabine (-188.48), Cisplatin (-45.26) and Thiotepa (-190.89). These results indicated that canthin-6-one could be one of the potential ligand to treat cancer. These potential drug candidates can further be validated in wet lab studies for its proper function.
C. Prajapati* and M. N. Reddy
Department of Biosciences, Veer Narmad South Gujarat University, Surat, Gujarat, India.
03 April, 2017
03 June, 2017
29 June, 2017
01 December, 2017