Investigating the selectivity of potential new inhibitors of dihydrofolate reductase from Yersinia pestis designed by molecular modeling-Reference-Cited by-同舟云学术

Investigating the selectivity of potential new inhibitors of dihydrofolate reductase from Yersinia pestis designed by molecular modeling

Published:2018-03-24 Issue:5 Volume:37 Page:1170-1176
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Bastos Leonardo da Costa¹,de Souza Felipe Rodrigues¹,Pereira Souza Lucas Miguel²,Forgione Pat³,Cuya Teobaldo⁴,de Alencastro Ricardo Bicca⁵,Pimentel Andre Silva²,Celmar Costa França Tanos¹⁶^ORCID

Affiliation:

1. Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD), Military Institute of Engieering, Rio de Janeiro 22290-270, RJ, Brazil

2. Department of Chemistry, Pontifical Catholic University of Rio de Janeiro, Rio de Janeiro 22453-900, RJ, Brazil

3. Department of Chemistry & Biochemistry, Concordia University, Montreal, QC, Canada

4. Faculty of Technology, Department of Mathematics, Physics and Computation, University of the State of Rio de Janeiro, Resende, RJ, Brazil

5. Chemistry Institute, Federal University of Rio de Janeiro, Rio de Janeiro 21941-909, RJ, Brazil

6. Faculty of Informatics and Management, Center for Basic and Applied Research, University of Hradec Kralove, Hradec Kralove, Czech Republic

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2018.1452796

Reference15 articles.

1. Human dihydrofolate reductase and thymidylate synthase form a complex in vitro and co-localize in normal and cancer cells

2. Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis

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

4. Molecular dynamics with coupling to an external bath

5. Analysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation

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