Print Email Facebook Twitter Docking and molecular dynamics studies of peripheral site ligand–oximes as reactivators of sarin-inhibited human acetylcholinesterase 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 SystemsCBRN - CBRN ProtectionTS - Technical SciencesAcetylcholinesterase 9000-81-1Sarin, 107-44-8LigandsNerve agentsOximesPeripheral siteReactivation 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 Files To receive the publication files, please send an e-mail request to TNO Library.