Investigation of the Effect of Main Components of Wild Thyme on Covid-19 by Computational Methods

Abstract

Aromatic plant species of the genus thymus have an important role as they have therapeutic properties such as antirheumatic, antiseptic, antispasmodic, antimicrobial, cardiac, carminative, diuretic and expectorant. It is also known that such plants strengthen the immune system and help cope with infectious diseases such as colds and flu. In this study, the effects of thymol, p-cymene, -terpinene, bornyl acetate, borneol, carvacrol, thymol methyl ether, thymol acetate, which are the main components of wild thyme (thymus serpyllum L.), on Covid-19 were investigated at the molecular level. Optimizations and molecular docking were done in Docking Server with the MMFF94 method. Major components of wild thyme were docked separately against 6LU7 protein representing the first gene form of Covid-19 and 7KDL protein representing the mutated form. Docking poses and binding energies between target proteins and wild thyme components were calculated. The results were compared with favipiravir, an antiviral drug developed against influenza virus and also used in the treatment of Covid-19. It was found that the thymol molecule, one of the main components of wild thyme, has the highest biological activity against both 6LU7 and 7KDL protein chains of Covid-19.