Molecular docking study of ruthenium-p-cymene complexes with isothiazole derivatives as SARS-CoV-2 main protease inhibitors

Abstract

Since proper treatment for COVID-19 still has not been developed, exploration of novel options is required. Activities of different metal complexes, promising results gained from examining different thiazole derivatives, and research in the field of natural products like pcymene, produced an idea to test piano stool ruthenium p-cymene complexes with isothiazole derivatives as ligands. In silico methods are often used as the first step in a series of experiments during the development of new drugs, and docking simulations are a quick way to determine the feasibility of novel compounds as potential inhibitors of target enzymes. Existing compounds of ruthenium with published crystal structures were tested against the main protease of SARS-CoV-2. All of the tested compounds show a potential ability to bind to the target enzyme, while the compound with phenyl and morpholinyl substituents in isothiazole ligand shows the best activity among tested compounds. Authors feel confident that further research on this topic will yield compounds with even better potential activities against the main protease of the SARSCoV-2.