An in silico investigation and introduction of some secondary metabolites of medicinal plants with antiviral activity and effective vitamins for the treatment of MPox

Abstract

Unfortunately, the world today is facing the dangers of bioterrorism. Bioterrorism has a long history, and contaminated and infectious materials, corpses, and animal carcasses have been used since ancient times. Therefore, we must be prepared to deal with them. After the eradication of smallpox through vaccination, vaccination was stopped worldwide, and this caused the next and enlarged generation of orthopoxviruses, including Mpox, to be of great concern. Again today, while we have very preliminary research, we are faced with a widespread outbreak of the MPox virus around the world. One of the important and available medicinal resources for the public in all countries is the native medicinal plants of each country. In addition to the independent use of medicinal plants, they can be good medicinal supplements along with the use of approved drugs. In many studies, functional compounds derived from medicinal plants called secondary metabolites have been proven to treat various chronic diseases with anti-cancer, antibacterial, antifungal, antiviral, anti-inflammatory, and allergy activities. Because smallpox and MPox have genetically similar conserved regions, this study was planned with the approach of investigating the inhibitory mechanism of drugs that are used to treat smallpox and is approved by the FDA (Tecovirimat, Brincidofovir, and Cidofovir). Additionally, to investigate the effect of plant metabolites and vitamins on the MPox virus' cell surface protein on preventing virus entry into the cell and causing infection. So far, no studies have been reported on vitamins and plant metabolites in the inhibition of the MPox virus. Some of the valuable candidate plant metabolites in this study such as gingerol in Ginger (Zingiber officinale Roscoe), Rosmarinic acid in Selfheal (Prunella vulgaris L.), Rosemary (Salvia rosmarinus), and Oregano (Origanum vulgare), Gallotannin in Aleppo oak (Quercus infectoria) and in Chinese nutgall (Rhus chinensis) can be potential inhibitors to inhibit MPox virus.