Saman Zare Gheshlaghi - Department of Chemistry, Computational Quantum Chemistry Laboratory, University of Sistan andBaluchestan, P.O. Box ۹۸۱۳۵-۶۷۴, Zahedan, Iran
Ali Ebrahimi - Department of Chemistry, Computational Quantum Chemistry Laboratory, University of Sistan andBaluchestan, P.O. Box ۹۸۱۳۵-۶۷۴, Zahedan, Iran
Asiyeh Shahraki - Department of Chemistry, Computational Quantum Chemistry Laboratory, University of Sistan andBaluchestan, P.O. Box ۹۸۱۳۵-۶۷۴, Zahedan, Iran

In the present study, several natural compounds have been considered to inhibit the protein kinase CK۲, an attractive molecular target for cancer therapy. Multiple computational approaches including molecular docking, MM/GBSA, and molecular dynamics simulation were applied to explore and validate the binding modes of compounds to the active site of CK۲. Some compounds studied in the present work showed better activities as compared with several commercial drugs. They bind to the main active site residues Val۵۳, Phe۱۱۳, Ile۱۷۴, and Asp۱۷۵ via H-bonds and hydrophobic interactions. The most potent candidate on binding to the active site of CK۲ is presented with respect to the results of mentioned calculations which can be the promising candidate to inhibit the CK۲ activity in tumor cells for future studies.

Cancer therapy; CK۲ inhibitor; Natural product; Molecular mechanics; Molecular dynamics simulation.