Coronaviruses have been causing pandemic situations across the globe for the past two decades and the focus is on identifying suitable novel targets for antivirals and vaccine development. SARS-CoV-2 encodes a small hydrophobic envelope (E) protein that mediates envelope formation, budding, replication, and release of progeny viruses from the host. Through this study, the SARS-CoV-2 E protein is studied for its open and closed state and focused in identifying antiviral herbs used in traditional medicine practices for COVID-19 infections. In this study using computational tools, we docked the shortlisted phytochemicals with the envelope protein of the SARS-CoV-2 virus and the results hint that these compounds interact with the pore-lining residues. The molecular level understanding of the open state is considered and the active inhibitors from the phytochemicals of Ayurvedic medicinal plants from Withania somnifera. We have thus identified a potential phytochemical compound that directly binds with the pore region of the E protein and thereby blocks its channel activity. Blocking the ion channel activity of E protein is directly related to the inhibition of virus replication. The study shows encouraging results on the usage of these phytochemicals in the treatment/management of SARS-CoV-2 infection.
【저자키워드】 public health, SARS-CoV-2, bioinformatics, Protein, Withania somnifera, Protein Informatics, 【초록키워드】 Vaccine development, pandemic, Antiviral, SARS-COV-2 infection, virus, Replication, E protein, envelope protein, virus replication, target, molecular, plant, inhibitor, COVID-19 infections, residues, hydrophobic, computational tools, progeny, ENCODE, blocking, block, Host, bind, globe, these compound, docked, the SARS-CoV-2, the SARS-CoV-2 virus, 【제목키워드】 Structure, envelope protein, plant, inhibiting,