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. 2022 May 12;288:106824. doi: 10.1016/j.bpc.2022.106824

Table 3.

Comparison of different blockers for envelope protein (E) of SARS-CoV-2, blockers' structures, and software used for docking.

Compound Chemical structure Target Software Ref.
Mefenamic acid Image 37 E protein Docking server CB-Dock, Automated cavity-detection, AutoDock Vina, MD by GROMACS [56]
Artemether Image 38 E protein Docking server CB-Dock, Automated cavity-detection, AutoDock Vina, MD by GROMACS [56]
Gliclazide Image 39 E protein Experimental test [71]
Memantine Image 40 E protein Experimental test [71]
Wortmannin Image 41 E protein HDOCK web(PPD), Swiss dock web-interface, MD by Nanoscale molecular dynamics (NAMD) [72]
Veliparib Image 42 E protein Schrodinger Glide software in SP mode [73]
Rimantadine Image 43 E protein DOCK6 program, MD by GROMOS [74,75]
Nimbolin Image 44 E protein AutoDock Vina, MD by GROMACS [76]
7-Deacetyl-7-benzoylgedunin Image 45 E protein AutoDock Vina, MD by GROMACS [76]
24-Methylenecycloartanol Image 46 E protein AutoDock Vina, MD by GROMACS [76]
Plerixafor Image 47 E protein – [77]
Mebrofenin Image 48 E protein – [77]
Kasugamycin (hydrochloride hydrate) Image 49 E protein – [77]
Saroglitazar magnesium Image 50 E protein – [77]