Keyword search (3,448 papers available)


Transcriptomic analysis suggests the inhibition of DNA damage repair in green alga Raphidocelis subcapitata exposed to roxithromycin.

Author(s): Guo J, Bai Y, Chen Z, Mo J, Li Q, Sun H, Zhang Q

Ecotoxicol Environ Saf. 2020 Jun 03;201:110737 Authors: Guo J, Bai Y, Chen Z, Mo J, Li Q, Sun H, Zhang Q

Article GUID: 32505758
Four Aromatic Intradiol Ring Cleavage Dioxygenases from Aspergillus niger.

Author(s): Semana P, Powlowski J

Ring cleavage dioxygenases catalyze the critical ring-opening step in the catabolism of aromatic compounds. The archetypal filamentous fungus Aspergillus niger previously has been reported to be able to utilize a range of monocyclic aromatic compounds as so...

Article GUID: 31540981
How Well Does the Hole-Burning Action Spectrum Represent the Site-Distribution Function of the Lowest-Energy State in Photosynthetic Pigment-Protein Complexes?

Author(s): Zazubovich V, Jankowiak R

J Phys Chem B. 2019 Jul 02;: Authors: Zazubovich V, Jankowiak R

Article GUID: 31265294
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
O(6)-Alkylguanine DNA Alkyltransferase Repair Activity Towards Intrastrand Cross-Linked DNA is Influenced by the Internucleotide Linkage.

Author(s): O'Flaherty DK, Wilds CJ

Chem Asian J. 2016 Feb 18;11(4):576-83 Authors: O'Flaherty DK, Wilds CJ

Article GUID: 26692563
A bio-inspired synthesis of oxindoles by catalytic aerobic dual C-H functionalization of phenols.

Author(s): Huang Z, Askari MS, Esguerra KVN, Dai TY, Kwon O, Ottenwaelder X, Lumb JP

Chem Sci. 2016 Jan 01;7(1):358-369 Authors: Huang Z, Askari MS, Esguerra KVN, Dai TY, Kwon O, Ottenwaelder X, Lumb JP

Article GUID: 29861988
The Chemical Ecology of Predatory Soil Bacteria.

Author(s): Findlay BL

ACS Chem Biol. 2016 06 17;11(6):1502-10 Authors: Findlay BL

Article GUID: 27035738
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
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
Category:J Biomol Struct Dyn
PMID:26494420
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]