PERFORM Publications

Keyword search (4,163 papers available)

Title		Authors	PubMed ID
1	The Role of the Posterior Paraventricular Nucleus of the Thalamus in Food Deprivation-Induced Heroin-Seeking Relapse, in Male and Female Rats	Borges C; Darecka A; Mainville-Berthiaume A; Ah-Yen E; Darvishmolla M; Courtemanche R; Shalev U;	41506524 HKAP
2	In vitro evaluation of isatin-pyridine oxime hybrids as potential acetylcholinesterase inhibitors for nerve agent prophylaxis	Silva MCJD; Pinto AMV; Balthar MA; Correa ABA; Bhattacharyya D; Simas ABC; Kuca K; Forgione P; França TCC; Cavalcante SFA; Kitagawa DAS;	40516590 CHEMBIOCHEM
3	Disruptive effects of d-amphetamine on conditioned sexual inhibition in the male rat	Germé K; Persad D; Petit-Robinson J; Amir S; Pfaus JG;	40232387 PSYCHOLOGY
4	Acute ethanol disrupts conditioned inhibition in the male rat	Germé K; Pfaus JG;	38822097 CSBN
5	OFC neurons do not represent the negative value of a conditioned inhibitor	Esber GR; Usypchuk A; Saini S; Deroche M; Iordanova MD; Schoenbaum G;	38042330 CONCORDIA
6	Inhibited and Retarded Behavior by Ca2+ and Ca2+/OD Loading Rate on Ureolytic Bacteria in MICP Process	Fukue M; Lechowicz Z; Fujimori Y; Emori K; Mulligan CN;	37176240 ENCS
7	Coping and Conformity Motives Mediate the Joint Effects of the Behavioral Inhibition and Approach Systems on Alcohol Problems in Young Adults	Morris V; Keough MT; Stewart SH; O' Connor RM;	36943012 PSYCHOLOGY
8	How cerebral cortex protects itself from interictal spikes: The alpha/beta inhibition mechanism	Pellegrino G; Hedrich T; Sziklas V; Lina JM; Grova C; Kobayashi E;	34002916 PERFORM
9	Effect of Fe2+ ions on gypsum precipitation during bulk crystallization of reverse osmosis concentrates.	Melliti E, Touati K, Van der Bruggen B, Elfil H	32814139 ENCS
10	Processing High-Solid and High-Ammonia Rich Manures in a Two-Stage (Liquid-Solid) Low-Temperature Anaerobic Digestion Process: Start-Up and Operating Strategies.	Mahato P, Goyette B, Rahaman MS, Rajagopal R	32722477 ENCS
11	Off-Target Influences of Arch-Mediated Axon Terminal Inhibition on Network Activity and Behavior.	Lafferty CK, Britt JP	32269514 CSBN
12	Nucleus Accumbens Cell Type- and Input-Specific Suppression of Unproductive Reward Seeking.	Lafferty CK, Yang AK, Mendoza JA, Britt JP	32187545 CSBN
13	Poor inhibition of personally-relevant facial expressions of sadness and anger predicts an elevated cortisol response following awakening six months later.	Wong SF, Trespalacios F, Ellenbogen MA	32057777 PSYCHOLOGY
14	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
15	Directed evolution of a fungal β-glucosidase in Saccharomyces cerevisiae.	Larue K, Melgar M, Martin VJ	26949413 CSFG

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]

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