Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations

Abstract

The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus (SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December 2019). This disease can be fatal. Seniors, and people with other medical conditions (diabetes, heart disease … ), may be more vulnerable and become seriously ill. This is why research into drugs to treat this infection remains essential in several research laboratories. Natural herbal remedies have long been the main, if not the only, remedy in the oral tradition for treating illnesses. Modern medicine has known its success thanks to traditional medicine, the effectiveness of which derives from medicinal plants. The objective of this study is to determine if the components of natural origin have an anti-viral effect and which can prevent humans from infection by this coronavirus using the most reliable method is molecular docking, which used to find the interaction between studied molecules and the protein, in our case we based on the inhibitor of Coronavirus (nCoV-2019) main protease. The results of molecular docking showed that among 67 molecules of natural origin, three molecules (Crocin, Digitoxigenin, and b-Eudesmol) are proposed as inhibitors against the coronavirus based on the energy types of interaction between these molecules and studied protein. HIGHLIGHTSDetermine natural compounds that can have an anti-viral effect and which can prevent humans from infection by this coronavirus; Molecular docking to find interaction between the molecules studied and the receptor of COVID-19; The synthesis of these molecules and the evaluation of their in vitro activity against SARS-Cov-2 could be interesting. ARTICLE HISTORY

SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: anin silicoperspective

“…(Doublie & Ellenberger, 1998;Elfiky, 2020a;Elfiky & Ismail, 2018). Several studies are suggesting the effectiveness of different anti-viral drugs and compounds against the coronavirus proteins (Aanouz et al, 2020;Boopathi et al, 2020;Elfiky & Azzam, 2020;Elmezayen et al, 2020;Enayatkhani et al, 2020;Gupta et al, 2020;Khan et al, 2020aKhan et al, , 2020bMuralidharan et al, 2020;Pant et al, 2020;Sarma et al, 2020).…”

A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2

“…They contain a wide variety of phytochemicals, such as flavonoids, alkaloids, glucosides, and polyphenolic compounds. These phytochemicals offer a wide range of therapeutic properties and novel scaffolds to design new drugs (Aanouz et al, 2020;Gupta et al, 2020). Among them, some phytochemicals showed high antiviral activity against a number of viral infections.…”

An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study

“…Due to diverse bioactivity and less toxicity, naturally occurring bioactive flavonoid molecules have also been screened for their potential therapeutic effects (Khaerunnisa et al, 2020;Thuy et al, 2020). Numerous reports to identify the potential inhibitors of novel coronavirus have recently been published using computational methods (Aanouz et al, 2020;Elmezayen et al, 2020;Gupta et al, 2020;Muralidharan et al, 2020;Sarma et al, 2020). The transcription of the genomic RNA inside the cell generates a polypeptide which is proteolytically cleaved by the main protease (M Pro which is also known as 3CL Pro or chymotrypsin-like protease) at 11 different sites to produce proteins necessary for the replication of the virus.…”