Discovery of novel potential inhibitors of TMPRSS2 and Mpro of SARS-CoV-2 using E-pharmacophore and docking-based virtual screening combined with molecular dynamic and quantum mechanics.

The pandemic of coronavirus disease is caused by the SARS-CoV-2 which is considered a global health issue. The main protease of COVID 19 (Mpro) has an important role in viral multiplication in the host cell. Inhibiting Mpro is a novel approach to drug discovery and development.

De novo design of novel spike glycoprotein inhibitors using e-pharmacophore modeling, molecular hybridization, ADMET, quantum mechanics and molecular dynamics studies for COVID-19.

The pandemic COVID-19, caused by SARS-COV-2, has been a global concern and burden since April 2020 due to high contagiousness and pathogenesis. A great effort is being devoted to identify and investigate different druggable targets for SARS-COV-2 drug discovery. At least three targets have been identified among them is the spike glycoprotein which facilitates viral entry by binding to angiotensin converting enzyme (ACE-2 receptor) in host cell.