<div>Due to the good clinical efficacy in treating Novel Coronavirus Pneumonia (NCP) resulted from </div><div> </div><div>SARS-CoV-2, as the traditional Chinese medicine(TCM) prescription, Lianhua Qingwen Formula </div><div>(LQF) was composed into the Diagnosis and Treatment Programs of 2019 New Coronavirus<br></div><div> </div><div>Pneumonia (from fourth to seventh editions) formulated by the National Health Commission of China. </div><div> </div><div>Aiming to prevent and treat viral influenza, LQF was patented from 2003 in China, and passed the </div><div> </div><div>Phase II clinical trial by FDA in the United States in 2015. However, the molecular mechanism of LQF </div><div> </div><div>anti SARS-CoV-2 pneumonia is still not clear. It is shown that the docking scores of three components </div><div> </div><div>in LQF including Rutin, Forsythoside E, and Hyperoside to main protease of SARS-CoV-2 are very </div><div>large as -9.1, -9.0 and -8.7 kcal/mol, respectively, which are even better than those of Lopinavir at -7.3<br></div><div> </div><div>kcal/mol. Importantly, the binding modes between active compounds and protein were verified via </div><div> </div><div>molecular dynamics (MD) simulation and calculation all the binding free energies at MM-PBSA level. </div><div> </div><div>Note that these donor-acceptor systems were stabilized by non-polar interactions including hydrogen </div><div> </div><div>bonds and hydrophobic interactions. At last, from the constructed component-target-pathway network, </div><div> </div><div>it is shown that the components in LQF are related important pathways to improve the human immunity </div><div> </div><div>such as T cell, B cell receptor signaling, natural killer cell mediated cytotoxicity, as well as anti</div><div> </div><div>inflammatory pathways including Fc epsilon RI, ErbB, MAPK signaling and so on. The present </div><div> </div><div>investigation represents the first report on the molecular mechanism of LQF as NCP inhibitor</div>
Molecular mechanism and research progress on pharmacology of traditional Chinese medicine in liver injury