Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions
Key Laboratory for Green Chemical Process of Ministry of Education, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, China
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Academic Editors: Cheng-Wen Lin and Szu-Hao Kung
Viruses 2021, 13(11), 2229; https://doi.org/10.3390/v13112229
Received: 20 September 2021
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Revised: 28 October 2021
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Accepted: 31 October 2021
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Published: 5 November 2021
(This article belongs to the Topic Broad-Spectrum Antiviral Agents)
Influenza is an acute respiratory infection caused by the influenza virus, but few drugs are available for its treatment. Consequently, researchers have been engaged in efforts to discover new antiviral mechanisms that can lay the foundation for novel anti-influenza drugs. The viral RNA-dependent RNA polymerase (RdRp) is an enzyme that plays an indispensable role in the viral infection process, which is directly linked to the survival of the virus. Methods of inhibiting PB1–PB2 (basic polymerase 1–basic polymerase 2) interactions, which are a key part of RdRp enzyme activity, are integral in the design of novel antiviral drugs, a specific PB1–PB2 interactions inhibitor has not been reported. We have screened Enamine’s database and conducted a parallel screening of multiple docking schemes, followed by simulations of molecular dynamics to determine the structure of a stable ligand—PB1 complex. We also calculated the free energy of binding between the screened compounds and PB1 protein. Ultimately, we screened and identified a potential PB1–PB2 inhibitor using the ADMET prediction model.
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Keywords:
RdRp; influenza virus; molecular dynamics; docking; virtual screening; protein–protein interactions
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MDPI and ACS Style
Ren, Y.; Long, S.; Cao, S. Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions. Viruses 2021, 13, 2229. https://doi.org/10.3390/v13112229
AMA Style
Ren Y, Long S, Cao S. Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions. Viruses. 2021; 13(11):2229. https://doi.org/10.3390/v13112229
Chicago/Turabian StyleRen, Yixin, Sihui Long, and Shuang Cao. 2021. "Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions" Viruses 13, no. 11: 2229. https://doi.org/10.3390/v13112229
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