Identification of novel potential ricin inhibitors by virtual screening, molecular docking, molecular dynamics and MM-PBSA calculations: a drug repurposing approach.
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| Title: | Identification of novel potential ricin inhibitors by virtual screening, molecular docking, molecular dynamics and MM-PBSA calculations: a drug repurposing approach. |
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| Authors: | Botelho FD; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil., Santos MC; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil., Gonçalves AS; Federal Institute of Education Science and Technology - unit Vila Velha/ES, Brazil.; PPGQUI (Graduate Program in Chemistry), Federal University of Espirito Santo - Unit Goiabeiras, Vitória/ES, Brazil., França TCC; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil.; INRS, Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC, Canada.; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech Republic., LaPlante SR; INRS, Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC, Canada., de Almeida JSFD; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil. |
| Source: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Aug; Vol. 40 (12), pp. 5309-5319. Date of Electronic Publication: 2021 Jan 07. |
| Publication Type: | Journal Article; Research Support, Non-U.S. Gov't |
| Journal Info: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
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| FullText | Links: – Type: pdflink Text: Availability: 1 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 33410376 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Identification of novel potential ricin inhibitors by virtual screening, molecular docking, molecular dynamics and MM-PBSA calculations: a drug repurposing approach. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Botelho+FD%22">Botelho FD</searchLink>; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil.<br /><searchLink fieldCode="AU" term="%22Santos+MC%22">Santos MC</searchLink>; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil.<br /><searchLink fieldCode="AU" term="%22Gonçalves+AS%22">Gonçalves AS</searchLink>; Federal Institute of Education Science and Technology - unit Vila Velha/ES, Brazil.; PPGQUI (Graduate Program in Chemistry), Federal University of Espirito Santo - Unit Goiabeiras, Vitória/ES, Brazil.<br /><searchLink fieldCode="AU" term="%22França+TCC%22">França TCC</searchLink>; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil.; INRS, Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC, Canada.; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech Republic.<br /><searchLink fieldCode="AU" term="%22LaPlante+SR%22">LaPlante SR</searchLink>; INRS, Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC, Canada.<br /><searchLink fieldCode="AU" term="%22de+Almeida+JSFD%22">de Almeida JSFD</searchLink>; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%228404176%22">Journal of biomolecular structure & dynamics</searchLink> [J Biomol Struct Dyn] 2022 Aug; Vol. 40 (12), pp. 5309-5319. <i>Date of Electronic Publication: </i>2021 Jan 07. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article; Research Support, Non-U.S. Gov't – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Taylor+%26+Francis%22">Taylor & Francis </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>8404176 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1538-0254 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2207391102%22">07391102 </searchLink><i>NLM ISO Abbreviation: </i>J Biomol Struct Dyn <i>Subsets: </i>MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=33410376 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1080/07391102.2020.1870154 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 5309 Titles: – TitleFull: Identification of novel potential ricin inhibitors by virtual screening, molecular docking, molecular dynamics and MM-PBSA calculations: a drug repurposing approach. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Botelho FD – PersonEntity: Name: NameFull: Santos MC – PersonEntity: Name: NameFull: Gonçalves AS – PersonEntity: Name: NameFull: França TCC – PersonEntity: Name: NameFull: LaPlante SR – PersonEntity: Name: NameFull: de Almeida JSFD IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 08 Text: 2022 Aug Type: published Y: 2022 Identifiers: – Type: issn-electronic Value: 1538-0254 Numbering: – Type: volume Value: 40 – Type: issue Value: 12 Titles: – TitleFull: Journal of biomolecular structure & dynamics Type: main |
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