Journal: Journal of Molecular Modeling
Article Title: Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein
doi: 10.1007/s00894-022-05138-3
Figure Lengend Snippet: Ligplot analysis of 3CLpro-ligand and S-RBD-ligand interaction. A 2D representation of the hit compounds in the binding pocket of chain A and chain B in the dimeric form of 3CL-protease (6lu7) after molecular dynamics for 3CLpro-bentiamine and 3CLpro-folic acid, 3CLpro-riboflavin, and 3CLpro-fursultiamine. B 2D representation of the hit compounds in the interface area of S-RBD, after molecular dynamics simulation of S-RBD-vitamin B12, folic acid, bentiamine, and benfotiamine. Green lines indicate the hydrogen bonds, and red-dotted lines indicate the hydrophobic interactions (images are drawn for the repeat one of each ligand)
Article Snippet: Benfotiamine may also be beneficial for the treatment and prevention of diabetic nephropathy and type 2 diabetes mellitus [15-Selleckchem].
Techniques: Binding Assay