In-silico Screening of Inhibitors Targeting the SARS-CoV-2 Envelope Protein

The Envelope protein (E), one of the three membrane proteins in SARS-CoV-2, plays an important role in assembling the virus, mediating the budding process and finally releasing the progeny viruses into the host cells. Recently, Venkata et al crystalized the transmembrane domain of E (ETM) and proposed that it can kick Ca2+ ions out of the endoplasmic reticulum–Golgi intermediate compartment (ERGIC) and resulting host cell inflammasome activation, and therefore, is a potential drug target. In this research, we took 3800 FDA approved and investigational drugs and targeted the E protein to obtain the drug-protein complexes using molecular docking. The top 10 complexes were selected based on the docking score and embedded in the ERGIC membrane to relax with unconstrained Molecular Dynamics simulation for investigating their interactions and dynamics. The top-scoring and most stably bound compounds are proposed as potential candidates for drug repurposing.