Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19Article Published on 2022-11-072022-11-15 Journal: Journal of molecular modeling [Category] SARS, 신약개발, 치료제, [키워드] ACE-2 adopted Antiviral antiviral activity applied approach binding pocket binding site caffeine Cell Characteristics chemical property Compound COVID-19 COVID-19 pandemic docking domain dosage drug design effective evaluate function impair Interaction Invasion lack mechanism modeling molecular molecular dynamic simulations Neutral nicotinamide potential mechanism Protein pyridoxamine Safe SARS-CoV-2 selected Side effects Structural analysis Structure the SARS-CoV-2 the Spike thiamin Toxicity Vitamin Vitamin B. [DOI] 10.1007/s00894-022-05356-9 PMC 바로가기