Abstract
The Concept of reusing existing drugs for new targets is gaining momentum in recent years because of cost-effectiveness as safety and toxicology data are already available. Therefore, it is of interest to re-profile known drugs against the Pim-1 kinase target using molecular docking analysis. Results show that known drugs such as nilotinib, vemurafenib, Idelalisib, and other small kinases inhibitors have high binding ability with Pim-1 kinase for consideration as potential inhibitors.
Highlights
Drug re-profiling or Drug repositioning is a term for the reuse of approved substances in a new therapeutic indication [1]
All three-dimensional structures of the Pim-1 kinase available on the Protein Data Bank (PDB) were analyzed and classified according to the following criteria: organism, resolution, R-factor, ligand co-crystallised as ATP-competitive inhibitor; subsequently, the selection of the best crystals was made
Molecular docking was performed on the 31 marketed drugs with their different existing structures in the PDB database, which resulted in a large number of docked ligands with the two Pim-1 selected crystals
Summary
Drug re-profiling or Drug repositioning is a term for the reuse of approved substances in a new therapeutic indication [1]. This concept is popular because of its cost-effectiveness: the safety and toxicology studies are already carried out, and the results at least some parts of it-can be reused [2]. There is more rich information, like side effects, known indications, already known molecular targets and so on. The common feature of the two indications is targeted by the vasodilator property of the drug, mediated by its inhibitory effect of a phospho-di-esterase enzyme subtype (PDE5) [5]
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