Isatin-based virtual high throughput screening, molecular docking, DFT, QM/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease.
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| Title: | Isatin-based virtual high throughput screening, molecular docking, DFT, QM/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease. |
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| Authors: | Varadharajan V; Department of Biotechnology, Sri Shakthi Institute of Engineering and Technology, Coimbatore, India., Arumugam GS; Department of Chemical Engineering, National Institute of Technology, Tiruchirappalli, India., Shanmugam S; Department of Biopharmaceutical Development, Syngene International Ltd, Bangalore, India. |
| Source: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Oct; Vol. 40 (17), pp. 7852-7867. Date of Electronic Publication: 2021 Mar 25. |
| Publication Type: | Journal Article |
| 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: 33764269 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Isatin-based virtual high throughput screening, molecular docking, DFT, QM/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Varadharajan+V%22">Varadharajan V</searchLink>; Department of Biotechnology, Sri Shakthi Institute of Engineering and Technology, Coimbatore, India.<br /><searchLink fieldCode="AU" term="%22Arumugam+GS%22">Arumugam GS</searchLink>; Department of Chemical Engineering, National Institute of Technology, Tiruchirappalli, India.<br /><searchLink fieldCode="AU" term="%22Shanmugam+S%22">Shanmugam S</searchLink>; Department of Biopharmaceutical Development, Syngene International Ltd, Bangalore, India. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%228404176%22">Journal of biomolecular structure & dynamics</searchLink> [J Biomol Struct Dyn] 2022 Oct; Vol. 40 (17), pp. 7852-7867. <i>Date of Electronic Publication: </i>2021 Mar 25. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – 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=33764269 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1080/07391102.2021.1904003 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 7852 Titles: – TitleFull: Isatin-based virtual high throughput screening, molecular docking, DFT, QM/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Varadharajan V – PersonEntity: Name: NameFull: Arumugam GS – PersonEntity: Name: NameFull: Shanmugam S IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 10 Text: 2022 Oct Type: published Y: 2022 Identifiers: – Type: issn-electronic Value: 1538-0254 Numbering: – Type: volume Value: 40 – Type: issue Value: 17 Titles: – TitleFull: Journal of biomolecular structure & dynamics Type: main |
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