Difference in the inhibitory mechanism against TMPRSS2 between camostat and nafamostat: implications for drug design
Tiantian Yang, Wentong Yu, Du Guo, Jing Li, Xinmin Wang, Yuting Song, Yan Cheng, Yuxi Luo, Jianghua Yang, Weiwei Ouyang, Jianping Hu · Physical Chemistry Chemical Physics · 2025
, 4-guanidino benzoyl). And finally, the novel TMPRSS2 inhibitor with potentially better performance was identified based on the principle of the lowest binding free energy. This work not only elucidates the inhibitory mechanisms of camostat and nafamostat, showing valuable theoretical insights, but also proposes a viable strategy for future molecular design, thereby exhibiting promising application prospects.