Keyword search (4,163 papers available)

"Guimarães AP" Authored Publications:

Title Authors PubMed ID
1 Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis. Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC 26494420
CHEMISTRY
2 Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase. de Almeida JS, Cuya Guizado TR, Guimarães AP, Ramalho TC, Gonçalves AS, de Koning MC, França TC 26612005
CHEMISTRY
3 Analysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation. de Souza FR, Guimarães AP, Cuya T, de Freitas MP, Gonçalves ADS, Forgione P, Costa França TC 27726597
CHEMBIOCHEM

 

Title:Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.
Authors:Bastos Lda Cde Souza FRGuimarães APSirouspour MCuya Guizado TRForgione PRamalho TCFrança TC
Link:https://www.ncbi.nlm.nih.gov/pubmed/26494420?dopt=Abstract
DOI:10.1080/07391102.2015.1110832
Publication:Journal of biomolecular structure & dynamics
Keywords:Yersinia pestisYpDHFRdockingmolecular dynamicsplagueselective inhibitionvirtual screening
PMID:26494420 Category:J Biomol Struct Dyn Date Added:2019-06-20
Dept Affiliation: CHEMISTRY
1 a Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD) , Military Institute of Engineering , Rio de Janeiro , RJ 22290-270 , Brazil.
2 b Department of Chemistry , Federal University of Viçosa , Viçosa , MG 36570-000 Brazil.
3 c Department of Chemistry & Biochemistry , Concordia University , Montreal , QC , Canada.
4 d Faculty of Technology , University of the State of Rio de Janeiro , Resende , RJ 27.537-000 , Brazil.
5 e Laboratory of Molecular Modeling, Chemistry Department , Federal University of Lavras , Lavras , MG , Brazil.
6 f Faculty of Informatics and Management, Center for Basic and Applied Research , University of Hradec Kralove , Hradec Kralove , Czech Republic.

Description:

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

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

Abstract

In the present work, we propose to design drugs that target the enzyme dihydrofolate redutase (DHFR) as a means of a novel drug therapy against plague. Potential inhibitors of DHFR from Yersinia pestis (YpDHFR) were selected by virtual screening and subjected to docking, molecular dynamics (MD) simulations, and Poisson-Boltzmann surface area method, in order to evaluate their interactions in the active sites of YpDHFR and human DHFR (HssDHFR). The results suggested selectivity for three compounds that were further used to propose the structures of six new potential selective inhibitors for YpDHFR.

PMID: 26494420 [PubMed - indexed for MEDLINE]





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