Insilico Identification of Potential Antivirals and Molecular Dynamics Against SARS-CoV2 Main Protease and RBD of Spike Protein

Abstract

<p>A coronavirus identified as 2019 novel coronavirus (COVID-19) is the etiological agent responsible for the 2019-2020 viral pneumonia outbreak that commenced in Wuhan has been declared as a pandemic by the World Health Organization. The virus is predominantly spread from person-to-person mainly through airborne, fomite, contact, and droplet from the infected patients. Also, the lack of definitive treatment is another concern that needs consideration. The novel 2019 SARS-CoV-2 enters the host cell by binding of the viral surface spike glycoprotein (S-protein) to angiotensin-converting enzyme 2 (ACE2). Mpro is a key coronavirus enzyme, which plays a pivotal role in mediating viral replication and transcription, making it an attractive drug target for this virus. Considering the importance of these two proteins in the viral infection, these were preferred as a potential drug target against Covid19. In this study, we screened potential antiviral drugs from the Pubchem database and natural antiviral agent quercetin for induced fit docking against these two key proteins. The identified top hit was further evaluated through molecular dynamic simulations. Our results suggest that the antiviral drugs Indinavir and Famciclovir could be a potential drug against Covid19. <br></p>

Reappraisal of Trifluperidol Against Nsp3 As a Potential Therapeutic for Novel COVID-19: A Molecular Docking and Dynamics Study

“…Numerous studies have been conducted using different coronavirus proteins as drug targets [11][12][13]. But, to the best of our knowledge, no studies have examined the proteins involved in modifying host innate immunity.…”