Antiviral activities of natural compounds and ionic liquids to inhibit the Mpro of SARS-CoV-2: a computational approach
Kandhan Palanisamy, S. M. Esther Rubavathy, Muthuramalingam Prakash, Ramasamy Thilagavathi, Maryam Sadat Hosseini‐Zare, Chelliah Selvam · RSC Advances · 2022
) show stronger binding affinity with Mpro. The hotspot residues of Thr25, Leu27, His41, Met49, Cys145, Met165, and Gln189 strongly interacted with the natural compounds. Furthermore, naproxenate, ketoprofenate, and geranate, cholinium-based ILs strongly interact with Mpro and these ILs have antimicrobial properties. Our findings will aid in the development of effective Mpro inhibitors.