Identification of potential riboflavin synthase inhibitors by virtual screening and molecular dynamics simulation studies

Identification of Severe Acute Respiratory Syndrome Coronavirus‐2 inhibitors through in silico structure‐based virtual screening and molecular interaction studies

“…Computational chemistry offers an effective solution in the development of potential lead compounds, in a time and cost-effective manner. Computational strategies include molecular dynamics (MD) and virtual screening 11 and computational tools have been explored to develop probable SARS-CoV-2 M pro inhibitors. SARS-CoV-2 M pro interacts with the active sites and releases the RNA into the host cell and infects the same.…”