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Identifier

000442915

Title

Ανακάλυψη αναστολέων της κινάσης CK1 με την χρήση υπολογιστικών μεθόδων

Alternative Title

Discovery of kinase CK1 inhibitors using computer aided methods

Author

Ορφανάκης, Εμμανουήλ Γ.

Transcriber

Κατερινόπουλος, Χαράλαμπος

Reviewer

Μικρός, Εμμανουήλ
Μυριανθόπουλος, Βασίλειος

Abstract

In recent years, there has been widespread use of computer methodologies in research to discover new drugs. In the present study, efforts were made, with the use of computational methods, to discover molecules with inhibitory activity against the four CK1 isoforms. Those kinases constitute major pharmacological targets for treating various pathologies. The search of CK1 inhibitor candidates was conducted in four open access molecule databases. Three different highly potent and reliable algorithms were used for the virtual screening process. Firstly, a theoretical model was constructed and validated with the use of available experimental data. Consequently, structure-based methods, as well as ligand-based methods, were applied. Binding and valuation calculations were used at two levels of protein modulation accuracy. In addition, a virtual evaluation was performed by comparing the threedimensional structural similarity between the molecules under study and known inhibitors of the investigated kinases (ligand-based). Finally, the results obtained through the different techniques mentioned were compared and a group of molecules with high probability of being biologically active against the CK1 kinases were selected. The binding of these lead compounds to the target kinases was studied by molecular dynamics simulations to draw conclusions about the time-dependent dimension of the interaction. Compounds that exhibit optimal characteristics and potential promising biological activity will be tested experimentally as potential inhibitors of the aforementioned proteins.

Language

Greek

Subject

Computational tools

In silico studies

In silico μελέτες

Protein inhibition

Αναστολή πρωτεϊνών

Υπολογιστικά εργαλεία

Issue date

2021-11-24

Collection