Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions

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 RN...

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Autores principales:	Yixin Ren, Sihui Long, Shuang Cao
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	RdRp influenza virus molecular dynamics docking virtual screening protein–protein interactions Microbiology QR1-502
Acceso en línea:	https://doaj.org/article/5f967248717046fea35ec6c99a4986b0
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spelling	oai:doaj.org-article:5f967248717046fea35ec6c99a4986b02021-11-25T19:13:33ZMolecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions10.3390/v131122291999-4915https://doaj.org/article/5f967248717046fea35ec6c99a4986b02021-11-01T00:00:00Zhttps://www.mdpi.com/1999-4915/13/11/2229https://doaj.org/toc/1999-4915Influenza 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.Yixin RenSihui LongShuang CaoMDPI AGarticleRdRpinfluenza virusmolecular dynamicsdockingvirtual screeningprotein–protein interactionsMicrobiologyQR1-502ENViruses, Vol 13, Iss 2229, p 2229 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	RdRp influenza virus molecular dynamics docking virtual screening protein–protein interactions Microbiology QR1-502
spellingShingle	RdRp influenza virus molecular dynamics docking virtual screening protein–protein interactions Microbiology QR1-502 Yixin Ren Sihui Long Shuang Cao Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions
description	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.
format	article
author	Yixin Ren Sihui Long Shuang Cao
author_facet	Yixin Ren Sihui Long Shuang Cao
author_sort	Yixin Ren
title	Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions
title_short	Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions
title_full	Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions
title_fullStr	Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions
title_full_unstemmed	Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions
title_sort	molecular docking and virtual screening of an influenza virus inhibitor that disrupts protein–protein interactions
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/5f967248717046fea35ec6c99a4986b0
work_keys_str_mv	AT yixinren moleculardockingandvirtualscreeningofaninfluenzavirusinhibitorthatdisruptsproteinproteininteractions AT sihuilong moleculardockingandvirtualscreeningofaninfluenzavirusinhibitorthatdisruptsproteinproteininteractions AT shuangcao moleculardockingandvirtualscreeningofaninfluenzavirusinhibitorthatdisruptsproteinproteininteractions
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Molecular Docking and Virtual Screening of an Influenza Virus Inhibitor That Disrupts Protein–Protein Interactions

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