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:Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase.
Authors:de Almeida JS,  Cuya Guizado TR,  Guimarães AP,  Ramalho TC,  Gonçalves AS,  de Koning MC,  França TC
Link:https://www.ncbi.nlm.nih.gov/pubmed/26612005?dopt=Abstract
DOI:10.1080/07391102.2015.1124807
Category:J Biomol Struct Dyn
PMID:26612005
Dept Affiliation: CHEMISTRY
1 a Laboratory of Molecular Modeling Applied to Chemical and Biological Defense (LMACBD) , Military Institute of Engineering , Praça General Tibúrcio 80, 22290-270 Rio de Janeiro , Brazil.
2 b Faculty of Technology , State University of Rio de Janeiro , Rod. Presidente Dutra Km 298, Pólo Industrial, 27537-000 Resende , RJ , Brazil.
3 c Chemistry Department , Federal University of Viçosa , Avenida Peter Henry Rolfs, s/n-Campus Universitário, Zip CPO Box, Viçosa , MG , Brazil.
4 d Chemistry Department , Federal University of Lavras , PO Box 3037, 37200-000 Lavras , MG , Brazil.
5 g Faculty of Informatics and Management, Center for Basic and Applied Research , University of Hradec Kralove , Hradec Kralove , Czech Republic.
6 e Federal Institute of Education, Science and Technology , Avenida Ministro Salgado Filho, S/Nº - Bairro Soteco, Zip Code 29106-010 Vila Velha , Espírito Santo/ES , Brazil.
7 f TNO Defense, Security & Safety , PO Box 45, 2280 AA Rijswijk , The Netherlands.
8 h Department of Chemistry and Biochemistry , Concordia University , 7141 Sherbrooke W, Montreal , Canada.

Description:

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

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

Abstract

In the present work, we performed docking and molecular dynamics simulations studies on two groups of long-tailored oximes designed as peripheral site binders of acetylcholinesterase (AChE) and potential penetrators on the blood brain barrier. Our studies permitted to determine how the tails anchor in the peripheral site of sarin-inhibited human AChE, and which aminoacids are important to their stabilization. Also the energy values obtained in the docking studies corroborated quite well with the experimental results obtained before for these oximes.

PMID: 26612005 [PubMed - indexed for MEDLINE]