Structure insights of SARS-CoV-2 open state envelope protein and inhibiting through active phytochemical of ayurvedic medicinal plants from Withania somnifera.

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.