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

JS. de Almeida, TR. Cuya Guizado, AP. Guimarães, TC. Ramalho, AS. Gonçalves, MC. de Koning, TC. França,

. 2016 ; 34 (12) : 2632-2642. [pub] 20160509

Jazyk angličtina Země Anglie, Velká Británie

Typ dokumentu časopisecké články

Perzistentní odkaz   https://www.medvik.cz/link/bmc17014211

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.

Citace poskytuje Crossref.org

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$a Cuya Guizado, Teobaldo R $u 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. b Faculty of Technology , State University of Rio de Janeiro , Rod. Presidente Dutra Km 298, Pólo Industrial, 27537-000 Resende , RJ , Brazil.
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