Computational analysis of Probable inhibitors of Serine/Threonine-protein kinase PIM-1/PIM-2 and of Proto-oncogene Tyrosine-protein kinase LCK

Ivan Vito Ferrari¹

Section:Research Paper, Product Type: Journal-Paper
Vol.10 , Issue.5 , pp.50-53, Oct-2023

Online published on Oct 31, 2023

Copyright © Ivan Vito Ferrari . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
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.

Key-Words / Index Term :
Autodock Vina, Autodock 4, Docking program, Hypericin

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