RT Journal Article
SR Electronic
T1 Molecular Modeling Evaluation of the Binding Abilities of Ritonavir and Lopinavir to Wuhan Pneumonia Coronavirus Proteases
JF bioRxiv
FD Cold Spring Harbor Laboratory
SP 2020.01.31.929695
DO 10.1101/2020.01.31.929695
A1 Lin, Shen
A1 Shen, Runnan
A1 Guo, Xushun
YR 2020
UL http://biorxiv.org/content/early/2020/02/03/2020.01.31.929695.abstract
AB An anti-HIV drug named Kaletra, composed of two protease inhibitors, ritonavir and lopinavir, might have therapeutic effect on coronavirus diseases like Wuhan pneumonia. In this study, we built the structure models of two Wuhan pneumonia coronavirus proteases, coronavirus endopeptidase C30 and papain like viral protease, by homology modeling, followed by docking ritonavir and lopinavir to the protease models, respectively. In all the simulations, the binding between ritonavir and coronavirus endopeptidase C30 was most suitable. In addition, both ritonavir and lopinavir seemed more suitable to bind to coronavirus endopeptidase C30 than papain like viral protease. According to these results, we suggest that the therapeutic effect of Kaletra on Wuhan pneumonia, might be mainly due to the inhibitory effect of ritonavir on coronavirus endopeptidase C30.