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Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, and MM-PBSA Calculations towards the Identification of Potential Novel Ricin Inhibitors.

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Title: Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, and MM-PBSA Calculations towards the Identification of Potential Novel Ricin Inhibitors.
Authors: Botelho FD; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Praca General Tiburcio 80, Rio de Janeiro 22290-270, Brazil., Dos Santos MC; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Praca General Tiburcio 80, Rio de Janeiro 22290-270, Brazil., Gonçalves ADS; Federal Institute of Education, Science and Technology, Avenida Ministro Salgado Filho, 1000, Vila Velha 29106-010, Brazil., Kuca K; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 50003 Hradec Kralové, Czech Republic., Valis M; Department of Neurology of the Medical Faculty of Charles University and University Hospital in Hradec Kralove, Sokolska 581, 50005 Hradec Kralove, Czech Republic., LaPlante SR; INRS-Institut Armand-Frapier, 531 Boulevard des Prairies, Laval, QC H7V 1B7, Canada., França TCC; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Praca General Tiburcio 80, Rio de Janeiro 22290-270, Brazil.; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 50003 Hradec Kralové, Czech Republic.; INRS-Institut Armand-Frapier, 531 Boulevard des Prairies, Laval, QC H7V 1B7, Canada., de Almeida JSFD; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Praca General Tiburcio 80, Rio de Janeiro 22290-270, Brazil.
Source: Toxins [Toxins (Basel)] 2020 Nov 26; Vol. 12 (12). Date of Electronic Publication: 2020 Nov 26.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101530765 Publication Model: Electronic Cited Medium: Internet ISSN: 2072-6651 (Electronic) Linking ISSN: 20726651 NLM ISO Abbreviation: Toxins (Basel) Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, and MM-PBSA Calculations towards the Identification of Potential Novel Ricin Inhibitors.
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  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, Praca General Tiburcio 80, Rio de Janeiro 22290-270, Brazil.<br /><searchLink fieldCode="AU" term="%22Dos+Santos+MC%22">Dos Santos MC</searchLink>; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Praca General Tiburcio 80, Rio de Janeiro 22290-270, Brazil.<br /><searchLink fieldCode="AU" term="%22Gonçalves+ADS%22">Gonçalves ADS</searchLink>; Federal Institute of Education, Science and Technology, Avenida Ministro Salgado Filho, 1000, Vila Velha 29106-010, Brazil.<br /><searchLink fieldCode="AU" term="%22Kuca+K%22">Kuca K</searchLink>; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 50003 Hradec Kralové, Czech Republic.<br /><searchLink fieldCode="AU" term="%22Valis+M%22">Valis M</searchLink>; Department of Neurology of the Medical Faculty of Charles University and University Hospital in Hradec Kralove, Sokolska 581, 50005 Hradec Kralove, Czech Republic.<br /><searchLink fieldCode="AU" term="%22LaPlante+SR%22">LaPlante SR</searchLink>; INRS-Institut Armand-Frapier, 531 Boulevard des Prairies, Laval, QC H7V 1B7, Canada.<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, Praca General Tiburcio 80, Rio de Janeiro 22290-270, Brazil.; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 50003 Hradec Kralové, Czech Republic.; INRS-Institut Armand-Frapier, 531 Boulevard des Prairies, Laval, QC H7V 1B7, 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, Praca General Tiburcio 80, Rio de Janeiro 22290-270, Brazil.
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  Data: <searchLink fieldCode="JN" term="%22101530765%22">Toxins</searchLink> [Toxins (Basel)] 2020 Nov 26; Vol. 12 (12). <i>Date of Electronic Publication: </i>2020 Nov 26.
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              Text: 2020 Nov 26
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