Revisiting the inhibitory potential of protein kinase inhibitors against NEK7 protein via comprehensive computational investigations.

ABSTRACT: The NEK7 protein is required for spindle formation, cell division, and the activation of the NLRP3 inflammasome receptor. The aberrant expression of NEK7 has been implicated to the growth of metastasis and severe inflammatory conditions like rheumatoid arthritis, liver cirrhosis, and gout. An emergent target for the development of anti-cancer drugs is NEK7. In this context, the PubChem database was used to retrieve the 675 compound library and FDA-approved protein kinase inhibitors, which were then thoroughly examined via in-silico experiments. Computational studies investigated the binding orientation, electronic, and thermodynamic characteristics of drug candidates related to target protein. Drugs were investigated using density functional theory and molecular docking to find binding int

SUBMITTER: Ejaz SA 

PROVIDER: S-EPMC10017757 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature