In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro ) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)

The World Health Organization declared a global pandemic in March 2020, the virus has infected and killed millions of individuals worldwide without discrimination. Due to the lack of SARS-CoV-2-specific treatment options and rapidly mutating variants, the virus triggered waves of infection and death. Computer-assisted drug design techniques have allowed rapid virtual screening and molecular docking for the identification of numerous biological hit compounds. The Schrodinger glide software was used to perform high- throughput virtual screening on a database of 2055 flavonoid derivative compounds against the SARS-CoV-2 main protease 6LU7. The Glide Docking scores narrowed the database to ten hit molecules with the PubChem CIDs 1882879, 1866522, 941256, 5703289, 626515, 1974731, 654250, 5490127, 941927, and 5282073. Their scores ranged between -8.073, -7.981, -7.754, -7.933, -7.911, -7.903, -7.875, -7.854, -7.826, and -7.821 kcal/mol, respectively. They were also studied for their binding properties, including binding interactions, binding orientation and binding energies. (c) 2025 The Author(s). Published by Elsevier Inc. This is an open access article under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/)