Ali A Rabaan, Fatimah S Alshahrani, Mohammed Garout, Mohammed Alissa, Mutaib M Mashraqi, Ahmad A Alshehri, Abdulmonem A Alsaleh, Sara Alwarthan, Amal A Sabour, Amal H Alfaraj, Bashayer M AlShehail, Nouf Alotaibi, Wesam A Abduljabbar, Mohammed Aljeldah, Jeehan H Alestad
Monkeypox virus (MPXV) core cysteine proteinase (CCP) is one of the major drug targets used to examine the inhibitory action of chemical moieties. In this study, an in silico technique was applied to screen 1395 anti-infective compounds to find out the potential molecules against the MPXV-CCP. The top five hits were selected after screening and processed for exhaustive docking based on the docked score of ≤ -9.5 kcal/mol. Later, the top three hits based on the exhaustive-docking score and interaction profile were selected to perform MD simulations...
April 23, 2024: Molecular Diversity