Identification of novel potential ricin inhibitors by virtual screening, molecular docking, molecular dynamics and MM-PBSA calculations: a drug repurposing approach-Reference-Cited by-同舟云学术

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

Published:2021-01-07 Issue: Volume: Page:1-11
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Botelho Fernanda D.¹^ORCID,Santos Marcelo C.¹^ORCID,Gonçalves Arlan S.²³^ORCID,França Tanos C. C.¹⁴⁵^ORCID,LaPlante Steven R.⁴^ORCID,de Almeida Joyce S. F. D.¹^ORCID

Affiliation:

1. Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil

2. Federal Institute of Education Science and Technology - unit Vila Velha/ES, Brazil

3. PPGQUI (Graduate Program in Chemistry), Federal University of Espirito Santo - Unit Goiabeiras, Vitória/ES, Brazil

4. INRS, Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC, Canada

5. Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech Republic

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2020.1870154

Reference59 articles.

1. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

2. Introduction of a disulfide bond into ricin A chain decreases the cytotoxicity of the ricin holotoxin.

3. Ricin Poisoning

4. Ricin: The toxic protein of castor oil seeds

5. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

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