Binding kinetics study of SARS-CoV-2 main protease and potential inhibitors via molecular dynamics simulations
Xingyu Li, Zhou Fang, Dechang Li, Zhenhai Li · Physical Chemistry Chemical Physics · 2023
. The stable and specific binding is because PF-07321332 forms multiple H-bonds to His163 and Glu166 simultaneously. The simulations suggested PF-07321332 could serve as an effective inhibitor with high affinity and shed light on the strategy of drug design and drug repositioning.