Title
Docking and molecular dynamics studies of peripheral site ligand–oximes as reactivators of sarin-inhibited human acetylcholinesterase
Author
de Almeida, J.S.F.D.
Cuya Guizado, T.R.
Guimarães, A.P.
Ramalho, T.C.
Gonçalves, A.S.
de Koning, M.C.
França, T.C.C.
Publication year
2016
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.
Subject
Observation, Weapon & Protection Systems
CBRN - CBRN Protection
TS - Technical Sciences
Acetylcholinesterase 9000-81-1
Sarin, 107-44-8
Ligands
Nerve agents
Oximes
Peripheral site
Reactivation
To reference this document use:
http://resolver.tudelft.nl/uuid:5fdbcad9-0cf9-437b-b0a0-db8a29edea0e
DOI
https://doi.org/10.1080/07391102.2015.1124807
TNO identifier
747145
Publisher
Taylor and Francis
ISSN
0739-1102
Source
Journal of Biomolecular Structure and Dynamics, 34 (12), 2632-2642
Document type
article