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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 12
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Research Articles

Identification of novel potential ricin inhibitors by virtual screening, molecular docking, molecular dynamics and MM-PBSA calculations: a drug repurposing approach

Fernanda D. Botelhoa Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, BrazilORCID Iconhttps://orcid.org/0000-0001-6407-5800View further author information
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Marcelo C. Santosa Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, BrazilORCID Iconhttps://orcid.org/0000-0002-9643-1053View further author information
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Arlan S. Gonçalvesb Federal Institute of Education Science and Technology - unit Vila Velha/ES, Brazil;c PPGQUI (Graduate Program in Chemistry), Federal University of Espirito Santo - Unit Goiabeiras, Vitória/ES, BrazilORCID Iconhttps://orcid.org/0000-0002-5965-3191View further author information
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Tanos C. C. Françaa Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil;d INRS, Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC, Canada;e Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech RepublicCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-6048-8103View further author information
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Steven R. LaPlanted INRS, Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC, CanadaORCID Iconhttps://orcid.org/0000-0003-2835-5789View further author information
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Joyce S. F. D. de Almeidaa Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, BrazilCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-1426-6681View further author information
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Pages 5309-5319 | Received 21 Aug 2020, Accepted 23 Dec 2020, Published online: 07 Jan 2021

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Ming-Tai Hu, Wen-Cong Ma, Jing-Han Wang, Xiao-Qing Jiang, Da-Qing Yang & Jian-Yang Ao. (2023) Mechanistic insights into the allosteric inactivation mechanism of ZAP-70 induced by the hot spot W165C mutation. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-10.
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Articles from other publishers (2)

Tanos C. C. França, Fernanda D. Botelho, Michael L. Drummond & Steven R. LaPlante. (2022) Theoretical Investigation of Repurposed Drugs Potentially Capable of Binding to the Catalytic Site and the Secondary Binding Pocket of Subunit A of Ricin. ACS Omega 7:36, pages 32805-32815.
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Nidhi Singh, Shi-Qing Mao & Wenjin Li. (2021) Identification of Novel Inhibitors of Type-I Mycobacterium Tuberculosis Fatty Acid Synthase Using Docking-Based Virtual Screening and Molecular Dynamics Simulation. Applied Sciences 11:15, pages 6977.
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