Molecular Docking Studies of some Antiviral and Antimalarial Drugs Via Bindings to 3CL-Protease and Polymerase Enzymes of the Novel Coronavirus (SARS-CoV-2)
Najim A. Al‐Masoudi, Rita S. Elias, Bahjat A. Saeed, C Huang, Y Wang, X Li, L Ren, J Zhao, Y Hu, L Zhang, G Fan, J Xu, X Gu, Z Cheng, T Yu, J Xia, Y Wei, W Wu, X Xie, W Yin, H Li, M Liu, Y Xiao, H Gao, L Guo, J Xie, G Wang, R Jiang, Z Gao, Q Jin, J Wang, B Cao, N Zhu, D Zhang, W Wang, X Li, B Yang, J Song, X Zhao, B Haung, J Gao, Z Tian, X Yang, P Colson, J Rolain, J Lagier, P Brouqui, D Raoult, G Li, E De Clercq, X Xu, P Chen, J Wang, J Feng, H Zhou, X Li, W Zhong, P Hao, A Reddy, S Suh, R Ghaffari, N Singh, D Kim, J Han, B Xia, X Kang, I Lu, N Mahindroo, P Liang, Y Peng, C Kuo, K Tsai, H Hsieh, Y Chao, S Wu, A Zumla, J Chan, E Azhar, D Hui, K Yuen, C Wu, X Chen, Y Cai, J Xia, X Zhou, S Xu, H Huang, L Zhang, X Zhou, C Du, Y Zhang, J Song, S Wang, Y Chao, Z Yang, J Xu, X Zhou, D Chen, W Xiong, L Xu
Abstract
The rapid spread of the novel coronavirus (SARS-CoV-2) as a serious threat to the world public health is in dire need of finding potential therapeutic agents. Chinese have tested several antiviral and antimalarial drugs as potent inhibitors for the novel virus, such as remdesivir, chloroquine, hydroxychloroquine, umifenovir and favipiravir. In this study, we used the molecular docking models to study the binding interactions between these pharmaceuticals, as well as our proposed remdesivir analogue (AZCV-20) with the 3CLpro and RNA-dependent RNA polymerase (RdRp) of the SARS-CoV-2, using MEO and Autodock4 methods. Our study provides insight into the possible role of structural flexibility and efficacy during interactions between 3CLpro, RdRp and the drugs.