Potentially highly potent drugs for 2019-nCoV

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

The sequence identity is defined as the percentage of characters that match exactly between two different sequences. The sequence identities between 2019-nCoV protease and the protease of SARS-CoV, MERS-CoV, HKU-1, OC43, HCoVNL63, 229E, and HIV are 96.1%, 52.0%, 49.0%, 48.4%, 45.2%, 41.9%, and 23.7%, respectively. It is seen that 2019-nCoV protease is very close to SARS-CoV protease, but is distinguished from other proteases. Clearly, 2019-nCoV has a strong genetic relationship with SARS-CoV, the sequence alignment in Figure 1 further confirms their relationship. Additionally, the available experimental data of SARS-CoV protease inhibitors can be used as the training set to generate new inhibitors of 2019-nCoV protease. Since the sequences are highly identical, the 2019-nCoV protease structure can be built by homology modeling with the SARS-CoV 3CL protease (PDB ID: 2A5I) [13] as a template. It turns out, as shown in Fig. 2 , the homology structure of the 2019-nCoV protease is essentially identical to the X-ray structure of SARS-CoV 3CL protease. Particularly, the RMSD of two structures at the binding site is 0.21Ã…. The high structural similarity between the two proteases suggests that anti-SARS-CoV chemicals can be equally effective for the treatment of 2019-nCoV.