Abstract:The main protease (Mpro) of SARS-CoV-2 plays an essential role in the virus life cycle and is considered a key target for therapeutic development. This study explores the inhibition mechanism of SARS-CoV-2 Mpro by ebselen, an organoselenium drug that shows potent inhibitory activity. By using a combination of multiple computational methods including molecular docking, molecular dynamics simulations, and density functional theory calculations, the complete covalent inhibition process of ebselen is simulated for… Show more
“…Docking is a very popular tool to understand small-molecule macromolecular interactions. 60 It can be utilized for many advanced fields of research such as drug designing, 60 small molecule search, 61 and target protein finding. 60 Here, we use the molecular docking technique for interaction between amphiphile SDMP and the BM protein.…”
A new bioamphiphile sodium-2-decanamyde-2-methyl propanoate (SDMP) has been synthesized to study the photo physical properties of bromelain (BM) within its micellar medium and the experiment is further extended with addition...
“…Docking is a very popular tool to understand small-molecule macromolecular interactions. 60 It can be utilized for many advanced fields of research such as drug designing, 60 small molecule search, 61 and target protein finding. 60 Here, we use the molecular docking technique for interaction between amphiphile SDMP and the BM protein.…”
A new bioamphiphile sodium-2-decanamyde-2-methyl propanoate (SDMP) has been synthesized to study the photo physical properties of bromelain (BM) within its micellar medium and the experiment is further extended with addition...
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