Structure insights of SARS-CoV-2 open state envelope protein and inhibiting through active phytochemical of ayurvedic medicinal plants from Withania somnifera |
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Authors: | Raed Abdullah Alharbi |
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Institution: | Department of Public Health, College of Applied Medical Sciences, Majmaah University, Al Majmaah 11952, Saudi Arabia |
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Abstract: | 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. |
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Keywords: | SARS-CoV-2 Protein Protein Informatics Bioinformatics Public Health |
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