Journal of In Silico & In Vitro Pharmacology

Molecular Docking and Clinical Study of Inhibition of Phytochemical Compounds of Nigella Sativa, Matricaria Chamomilla and Origanum Vulgare L on COVID-19 Mpro

Due to the high rate of infection reported in the new Coronavirus, in recent months, a lot of research has been done on the introduction of antiviral drugs. Recent studies have shown that inhibiting viral protease enzymes are highly effective in controlling infection caused by any type of virus. The aim of this study was to investigate the bioinformatics of inhibition of the new coronavirus protease enzyme by compounds in the essential oils of three medicinal plants. This is a descriptiveanalytical study. For this bioinformatics analysis, the structure of compounds from PubChem database and the structure of COVID_19 protease enzyme were obtained from PDB database. Molecular docking was then performed by MVD software. The results showed that the site of interaction of the compounds in the protected area is enzymatic flap. Also, 15 patients voluntarily received steam therapy with the essential oils of these plants and their symptoms of lung infection improved. Therefore, it can be concluded that the studied compounds with strong interaction due to their natural origin and the possibility of less side effects, as well as their direct entry into the respiratory tract, these compounds are suitable for drug treatment for coronavirus infection.

Neda Shaghaghi , Sima Fereydooni, Naiemeh Molaei kordabad