Computational analysis of Probable inhibitors of Serine/Threonine-protein kinase PIM-1/PIM-2 and of Proto-oncogene Tyrosine-protein kinase LCK
Keywords:
Autodock Vina, Autodock 4, Docking program, HypericinAbstract
In this short communication, it has been carried several computational studies of Probable inhibitors of Serine/Threonine-protein kinase Pim-1/Pim-2 and Proto-oncogene Tyrosine-protein kinase LCK. The method applied was Molecular Docking by Autodock Vina with the Pyrx program, comparing hundreds of drugs and natural molecules based on their binding energies calculated in the active site of Serine/Threonine-protein kinases PIM-1/PIM-2. From these Silico analyses, Imatinib and Hypericin showed theoretically the most binding affinity with both Serine/Threonine-protein kinase PIM-1 (Imatinib with binding energy of -10.8 kcal/mol and Hypericin with binding energy of -11.8 kcal/mol ) and Serine/Threonine-protein kinase PIM-2 (Imatinib with binding energy of -11.4 kcal/mol and Hypericin with binding energy of -13.7 kcal/mol ), compared to all other drugs and natural molecules examined. Although these results are an important first step to better understand what their biological action is with the enzymes studied, it will require many computational analyses and in vitro and in vivo biological tests to come to an actual conclusion about their mechanism.
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