PERFORM Publications

Keyword search (4,163 papers available)

Title		Authors	PubMed ID
1	A high-fidelity simulator for evaluation of hemodynamic response during cardiopulmonary resuscitation in hypogravity environments	Lord Z; Andrade C; Leroux L; Kadem L;	41741473 CHEMISTRY
2	Transcriptomic analysis suggests the inhibition of DNA damage repair in green alga Raphidocelis subcapitata exposed to roxithromycin.	Guo J, Bai Y, Chen Z, Mo J, Li Q, Sun H, Zhang Q	32505758 CHEMISTRY
3	Four Aromatic Intradiol Ring Cleavage Dioxygenases from Aspergillus niger.	Semana P, Powlowski J	31540981 CHEMISTRY
4	How Well Does the Hole-Burning Action Spectrum Represent the Site-Distribution Function of the Lowest-Energy State in Photosynthetic Pigment-Protein Complexes?	Zazubovich V, Jankowiak R	31265294 CHEMISTRY
5	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
6	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
7	O(6)-Alkylguanine DNA Alkyltransferase Repair Activity Towards Intrastrand Cross-Linked DNA is Influenced by the Internucleotide Linkage.	O'Flaherty DK, Wilds CJ	26692563 CHEMISTRY
8	A bio-inspired synthesis of oxindoles by catalytic aerobic dual C-H functionalization of phenols.	Huang Z, Askari MS, Esguerra KVN, Dai TY, Kwon O, Ottenwaelder X, Lumb JP	29861988 CHEMISTRY
9	The Chemical Ecology of Predatory Soil Bacteria.	Findlay BL	27035738 CHEMISTRY
10	Mechanistic studies of new oximes reactivators of human butyryl cholinesterase inhibited by cyclosarin and sarin.	de Lima WE, Francisco A, da Cunha EF, Radic Z, Taylor P, França TC, Ramalho TC	27125569 CHEMISTRY

Title:	Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.
Authors:	Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França 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 pestis; YpDHFR; docking; molecular dynamics; plague; selective inhibition; virtual 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]

BookR: School of Health Core Facilities Booking

Concordia Publications:

Search Publications

No results