Molecular Modeling Evaluation of the Binding Abilities of Ritonavir and Lopinavir to Wuhan Pneumonia Coronavirus Proteases
Shen Lin, Runnan Shen, Xushun Guo
doi: https://doi.org/10.1101/2020.01.31.929695
Abstract
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.
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