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

Author(s): Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC

J Biomol Struct Dyn. 2016 Oct;34(10):2184-98 Authors: Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC

Article GUID: 26494420
Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase.

Author(s): de Almeida JS, Cuya Guizado TR, Guimarães AP, Ramalho TC, Gonçalves AS, de Koning MC, França TC

J Biomol Struct Dyn. 2016 Dec;34(12):2632-2642 Authors: de Almeida JS, Cuya Guizado TR, Guimarães AP, Ramalho TC, Gonçalves AS, de Koning MC, França TC

Article GUID: 26612005
Mechanistic studies of new oximes reactivators of human butyryl cholinesterase inhibited by cyclosarin and sarin.

Author(s): de Lima WE, Francisco A, da Cunha EF, Radic Z, Taylor P, França TC, Ramalho TC

J Biomol Struct Dyn. 2017 May;35(6):1272-1282 Authors: de Lima WE, Francisco A, da Cunha EF, Radic Z, Taylor P, França TC, Ramalho TC

Article GUID: 27125569
Analysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation.

Author(s): de Souza FR, Guimarães AP, Cuya T, de Freitas MP, Gonçalves ADS, Forgione P, Costa França TC

J Biomol Struct Dyn. 2017 Oct;35(13):2975-2986 Authors: de Souza FR, Guimarães AP, Cuya T, de Freitas MP, Gonçalves ADS, Forgione P, Costa França TC

Article GUID: 27726597
Investigating the selectivity of potential new inhibitors of dihydrofolate reductase from Yersinia pestis designed by molecular modeling.

Author(s): Bastos LDC, de Souza FR, Pereira Souza LM, Forgione P, Cuya T, de Alencastro RB, Pimentel AS, Celmar Costa França T

J Biomol Struct Dyn. 2019 Mar;37(5):1170-1176 Authors: Bastos LDC, de Souza FR, Pereira Souza LM, Forgione P, Cuya T, de Alencastro RB, Pimentel AS, Celmar Costa França T PMID: 29542379 [PubMed - in process]

Article GUID: 29542379
Title:Investigating the selectivity of potential new inhibitors of dihydrofolate reductase from Yersinia pestis designed by molecular modeling.
Authors:Bastos LDC,  de Souza FR,  Pereira Souza LM,  Forgione P,  Cuya T,  de Alencastro RB,  Pimentel AS,  Celmar Costa França T
Link:https://www.ncbi.nlm.nih.gov/pubmed/29542379?dopt=Abstract
Category:J Biomol Struct Dyn
PMID:29542379
Dept Affiliation: CHEMBIOCHEM
1 a Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD) , Military Institute of Engieering , Rio de Janeiro 22290-270 , RJ , Brazil.
2 b Department of Chemistry , Pontifical Catholic University of Rio de Janeiro , Rio de Janeiro 22453-900 , RJ , Brazil.
3 c Department of Chemistry & Biochemistry , Concordia University , Montreal , QC , Canada.
4 d Faculty of Technology, Department of Mathematics, Physics and Computation , University of the State of Rio de Janeiro , Resende , RJ , Brazil.
5 e Chemistry Institute, Federal University of Rio de Janeiro , Rio de Janeiro 21941-909 , RJ , Brazil.
6 f Faculty of Informatics and Management, Center for Basic and Applied Research , University of Hradec Kralove , Hradec Kralove , Czech Republic.

Description:

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

J Biomol Struct Dyn. 2019 Mar;37(5):1170-1176

Authors: Bastos LDC, de Souza FR, Pereira Souza LM, Forgione P, Cuya T, de Alencastro RB, Pimentel AS, Celmar Costa França T

PMID: 29542379 [PubMed - in process]