schliessen

Filtern

 

Bibliotheken

Computational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors

Bovine viral diarrhea virus (BVDV) infections are prevailing in cattle populations on a worldwide scale. The BVDV RNA-dependent RNA polymerase (RdRp), as a promising target for new anti-BVDV drug development, has attracted increasing attention. To explore the interaction mechanism of 65 benzimidazol... Full description

Journal Title: Journal of agricultural and food chemistry 27 July 2016, Vol.64(29), pp.5941-50
Main Author: Wang, Jinghui
Other Authors: Yang, Yinfeng , Li, Yan , Wang, Yonghua
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: E-ISSN: 1520-5118 ; PMID: 27355875 Version:1 ; DOI: 10.1021/acs.jafc.6b01067
Link: http://pubmed.gov/27355875
Zum Text:
SendSend as email Add to Book BagAdd to Book Bag
Staff View
recordid: medline27355875
title: Computational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors
format: Article
creator:
  • Wang, Jinghui
  • Yang, Yinfeng
  • Li, Yan
  • Wang, Yonghua
subjects:
  • 3d-Qsar
  • Bvdv Rdrp
  • MM-Pbsa
  • Docking
  • Molecular Dynamics
  • Antiviral Agents -- Chemistry
  • Benzimidazoles -- Chemistry
  • Diarrhea -- Veterinary
  • Pestivirus -- Drug Effects
ispartof: Journal of agricultural and food chemistry, 27 July 2016, Vol.64(29), pp.5941-50
description: Bovine viral diarrhea virus (BVDV) infections are prevailing in cattle populations on a worldwide scale. The BVDV RNA-dependent RNA polymerase (RdRp), as a promising target for new anti-BVDV drug development, has attracted increasing attention. To explore the interaction mechanism of 65 benzimidazole scaffold-based derivatives as BVDV inhibitors, presently, a computational study was performed based on a combination of 3D-QSAR, molecular docking, and molecular dynamics (MD) simulations. The resultant optimum CoMFA and CoMSIA models present proper reliabilities and strong predictive abilities (with Q(2) = 0. 64, R(2)ncv = 0.93, R(2)pred = 0.80 and Q(2) = 0. 65, R(2)ncv = 0.98, R(2)pred = 0.86, respectively). In addition, there was good concordance between these models, molecular docking, and MD results. Moreover, the MM-PBSA energy analysis reveals that the major driving force for ligand binding is the polar solvation contribution term. Hopefully, these models and the obtained findings could...
language: eng
source:
identifier: E-ISSN: 1520-5118 ; PMID: 27355875 Version:1 ; DOI: 10.1021/acs.jafc.6b01067
fulltext: fulltext
issn:
  • 15205118
  • 1520-5118
url: Link


@attributes
ID807348606
RANK0.07
NO1
SEARCH_ENGINEprimo_central_multiple_fe
SEARCH_ENGINE_TYPEPrimo Central Search Engine
LOCALfalse
PrimoNMBib
record
control
sourcerecordid27355875
sourceidmedline
recordidTN_medline27355875
sourceformatXML
sourcesystemPC
pqid1807534579
display
typearticle
titleComputational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors
creatorWang, Jinghui ; Yang, Yinfeng ; Li, Yan ; Wang, Yonghua
ispartofJournal of agricultural and food chemistry, 27 July 2016, Vol.64(29), pp.5941-50
identifier
subject3d-Qsar ; Bvdv Rdrp ; MM-Pbsa ; Docking ; Molecular Dynamics ; Antiviral Agents -- Chemistry ; Benzimidazoles -- Chemistry ; Diarrhea -- Veterinary ; Pestivirus -- Drug Effects
descriptionBovine viral diarrhea virus (BVDV) infections are prevailing in cattle populations on a worldwide scale. The BVDV RNA-dependent RNA polymerase (RdRp), as a promising target for new anti-BVDV drug development, has attracted increasing attention. To explore the interaction mechanism of 65 benzimidazole scaffold-based derivatives as BVDV inhibitors, presently, a computational study was performed based on a combination of 3D-QSAR, molecular docking, and molecular dynamics (MD) simulations. The resultant optimum CoMFA and CoMSIA models present proper reliabilities and strong predictive abilities (with Q(2) = 0. 64, R(2)ncv = 0.93, R(2)pred = 0.80 and Q(2) = 0. 65, R(2)ncv = 0.98, R(2)pred = 0.86, respectively). In addition, there was good concordance between these models, molecular docking, and MD results. Moreover, the MM-PBSA energy analysis reveals that the major driving force for ligand binding is the polar solvation contribution term. Hopefully, these models and the obtained findings could...
languageeng
source
version3
lds50peer_reviewed
links
openurl$$Topenurl_article
backlink$$Uhttp://pubmed.gov/27355875$$EView_this_record_in_MEDLINE/PubMed
openurlfulltext$$Topenurlfull_article
addlink$$Uhttp://exlibris-pub.s3.amazonaws.com/aboutMedline.html$$EView_the_MEDLINE/PubMed_Copyright_Statement
search
creatorcontrib
0Wang, Jinghui
1Yang, Yinfeng
2Li, Yan
3Wang, Yonghua
titleComputational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors
descriptionBovine viral diarrhea virus (BVDV) infections are prevailing in cattle populations on a worldwide scale. The BVDV RNA-dependent RNA polymerase (RdRp), as a promising target for new anti-BVDV drug development, has attracted increasing attention. To explore the interaction mechanism of 65 benzimidazole scaffold-based derivatives as BVDV inhibitors, presently, a computational study was performed based on a combination of 3D-QSAR, molecular docking, and molecular dynamics (MD) simulations. The resultant optimum CoMFA and CoMSIA models present proper reliabilities and strong predictive abilities (with Q(2) = 0. 64, R(2)ncv = 0.93, R(2)pred = 0.80 and Q(2) = 0. 65, R(2)ncv = 0.98, R(2)pred = 0.86, respectively). In addition, there was good concordance between these models, molecular docking, and MD results. Moreover, the MM-PBSA energy analysis reveals that the major driving force for ligand binding is the polar solvation contribution term. Hopefully, these models and the obtained findings could...
subject
03d-Qsar
1Bvdv Rdrp
2MM-Pbsa
3Docking
4Molecular Dynamics
5Antiviral Agents -- Chemistry
6Benzimidazoles -- Chemistry
7Diarrhea -- Veterinary
8Pestivirus -- Drug Effects
general
027355875
1English
2MEDLINE/PubMed (U.S. National Library of Medicine)
310.1021/acs.jafc.6b01067
4MEDLINE/PubMed (NLM)
sourceidmedline
recordidmedline27355875
issn
015205118
11520-5118
rsrctypearticle
creationdate2016
addtitleJournal of agricultural and food chemistry
searchscope
0medline
1nlm_medline
2MEDLINE
scope
0medline
1nlm_medline
2MEDLINE
lsr4120160727
citationpf 5941 vol 64 issue 29
startdate20160727
enddate20160727
lsr30VSR-Enriched:[pages, pqid]
sort
titleComputational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors
authorWang, Jinghui ; Yang, Yinfeng ; Li, Yan ; Wang, Yonghua
creationdate20160727
lso0120160727
facets
frbrgroupid7897865998603874488
frbrtype5
newrecords20190701
languageeng
creationdate2016
topic
03d-Qsar
1Bvdv Rdrp
2MM-Pbsa
3Docking
4Molecular Dynamics
5Antiviral Agents–Chemistry
6Benzimidazoles–Chemistry
7Diarrhea–Veterinary
8Pestivirus–Drug Effects
collectionMEDLINE/PubMed (NLM)
prefilterarticles
rsrctypearticles
creatorcontrib
0Wang, Jinghui
1Yang, Yinfeng
2Li, Yan
3Wang, Yonghua
jtitleJournal Of Agricultural And Food Chemistry
toplevelpeer_reviewed
delivery
delcategoryRemote Search Resource
fulltextfulltext
addata
aulast
0Wang
1Yang
2Li
aufirst
0Jinghui
1Yinfeng
2Yan
3Yonghua
au
0Wang, Jinghui
1Yang, Yinfeng
2Li, Yan
3Wang, Yonghua
atitleComputational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors
jtitleJournal of agricultural and food chemistry
risdate20160727
volume64
issue29
spage5941
pages5941-5950
issn0021-8561
eissn1520-5118
formatjournal
genrearticle
ristypeJOUR
abstractBovine viral diarrhea virus (BVDV) infections are prevailing in cattle populations on a worldwide scale. The BVDV RNA-dependent RNA polymerase (RdRp), as a promising target for new anti-BVDV drug development, has attracted increasing attention. To explore the interaction mechanism of 65 benzimidazole scaffold-based derivatives as BVDV inhibitors, presently, a computational study was performed based on a combination of 3D-QSAR, molecular docking, and molecular dynamics (MD) simulations. The resultant optimum CoMFA and CoMSIA models present proper reliabilities and strong predictive abilities (with Q(2) = 0. 64, R(2)ncv = 0.93, R(2)pred = 0.80 and Q(2) = 0. 65, R(2)ncv = 0.98, R(2)pred = 0.86, respectively). In addition, there was good concordance between these models, molecular docking, and MD results. Moreover, the MM-PBSA energy analysis reveals that the major driving force for ligand binding is the polar solvation contribution term. Hopefully, these models and the obtained findings could...
doi10.1021/acs.jafc.6b01067
pmid27355875
date2016-07-27