Exploring the Mechanism of the Envelope Protein of SARS-CoV-2: A Molecular Dynamics Study

According to the World Health Organization, the number of people infected with COVID-19 continues to increase globally, highlighting the urgent need for effective treatments. Research has shown that certain antibodies targeting the envelope (E) protein of the virus can prevent viral entry. This study aimed to investigate the ion transport process mechanism in the E protein of COVID-19 and to identify potential inhibitors using virtual screening. The study utilized molecular docking and molecular dynamics simulations to understand the ion transport mechanism and proposed possible inhibitors that can bind strongly to the opening of the ion channel. The simulations revealed significant conformational changes during the ion transport process. These findings demonstrate the potential of simulation techniques for understanding the structural dynamics in developing inhibitors that can bind to the E protein of COVID-19.