Phytocompounds from as promising anti-Covid-19 drugs: studies and safety assessment.

As an alternative strategy in combating the COVID-19 pandemic, phytoconstituents from medicinal plants are getting attention worldwide. The current investigation focused on the efficacy of the essential phytocompounds identified in to target the main protease (M) of SARS-COV-2 through molecular docking and dynamic analyses; in addition to the safety assessment of this herb . , the 6LU7 structure of M was prepared as a target by Discovery Studio 2020. The virtual screening of phytocompounds from was performed through iGEMDOCK program, followed by an evaluation of the potential inhibitors based on the docking scores calculated using AutoDock Vina and MGL Tools programs, as well as complexes stability assessment through MD simulation. toxicity studies of aqueous extract were also conducted in Wistar rats. Among the phytocompounds evaluated in this study, 3,5-Dicaffeoylquinic acid, Spinacetin, 9α-Epoxyparthenolide, Hispidulin, Quercetin, jaceosidin, Nepetin, and isorhamnetin were predicted to have the highest binding affinity for the Main protease (M) target of SARS-CoV-2. The aqueous extract of did not induce any signs of toxicity. 3,5-Dicaffeoylquinic acid, Spinacetin, 9α-Epoxyparthenolide, jaceosidin, and isorhamnetin from were selected as potential inhibitors of SARS-Cov-2 to develop new drugs anti-COVID-19.