Discovery of RTA ricin subunit inhibitors: a computational study using PM7 quantum chemical method and steered molecular dynamics-Reference-Cited by-同舟云学术

Discovery of RTA ricin subunit inhibitors: a computational study using PM7 quantum chemical method and steered molecular dynamics

Published:2021-02-02 Issue: Volume: Page:1-19
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Chaves Elton José Ferreira¹^ORCID,Gomes da Cruz Luiz Eduardo²,Padilha Itácio Queiroz Mello¹^ORCID,Silveira Carlos Henrique³^ORCID,Araujo Demetrius Antônio Machado¹^ORCID,Rocha Gerd Bruno²^ORCID

Affiliation:

1. Department of Biotechnology, Federal University of Paraíba, João Pessoa, PB, Brazil

2. Department of Chemistry, Federal University of Paraíba, João Pessoa, PB, Brazil

3. Institute of Techonological Sciences, Federal University of Itajubá, Itabira, MG, Brazil

Funder

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Brazilian National Council for Scientific and Technological Development

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2021.1878058

Reference70 articles.

1. The X-ray structure of ricin A chain with a novel inhibitor

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

3. Determining the Relative Binding Affinity of Ricin Toxin A Inhibitors by Using Molecular Docking and Nonequilibrium Work

4. Single-Molecule Pulling Simulations Can Discern Active from Inactive Enzyme Inhibitors

5. Steered Molecular Dynamics Simulation in Rational Drug Design

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