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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| ISSN: | 1538-0254 |
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| DOI: | 10.1080/07391102.2020.1870154 |
