Targeting mechanism for SARS-CoV-2 in silico : interaction and key groups of TMPRSS2 toward four potential drugs
Xiaoyu Zhao, Song Luo, Kaifang Huang, Danyang Xiong, John Z. H. Zhang, Lili Duan · Nanoscale · 2021
, Asp435, Ser436, Gln438, Trp461, Ser463, and Gly464. The guanidinium groups of the drugs have powerful interactions with adjacent residues due to the formation of more hydrogen bonds, suggesting that this may be the critical site for drug design against TMPRSS2. This work provides valuable molecular insight into these four drug-TMPRSS2 binding mechanisms and is helpful for designing and screening drugs targeting TMPRSS2.