Potentially highly potent drugs for 2019-nCoV

Duc Duy Nguyen; Kaifu Gao; Jiahui Chen; Rui Wang; Guo-Wei Wei

In SBDR, one needs to select one or a few effective targets. Study shows that 2019-nCoV genome is very close to that of the severe acute respiratory syndrome (SARS)-CoV [11] . The sequence identities of 2019-nCoV 3CL protease, RNA polymerase, and the spike protein with corresponding SARS-CoV proteins are 96.08%, 96%, and 76%, respectively [12] . We, therefore, hypothesize that a potent SARS 3CL protease inhibitor is also a potent 2019-nCoV 3CL protease inhibitor. Unfortunately, there is no effective SARS therapy at present. Nevertheless, the X-ray crystal structure of SARS 3CL protease has been reported [13] and the binding affinities of 115 potential SARS 3CL protease inhibitors are available in ChEMBL database [14] . Additionally, there are 15,843 protein-ligand complexes in PDBbind 2018 general set with binding affinities and X-ray crystal structures [15] . Moreover, the DrugBank contains about 1600 drugs approved by the U.S. Food and Drug Administration (FDA) [16] . The aforementioned information provides a sound foundation to develop an SBDR machine learning model for 2019-nCoV 3CL protease inhibition.