Searched for: author%3A%22Fran%C3%A7a%2C+T.C.C.%22
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da Silva, J.A.V. (author), Modesto-Costa, L. (author), de Koning, M.C. (author), Borges, I.Jr. (author), França, T.C.C. (author)
In this work, quaternary and non-quaternary oximes designed to bind at the peripheral site of acetylcholinesterase previously inhibited by organophosphates were investigated theoretically. Some of those oximes have a large number of degrees of freedom, thus requiring an accurate method to obtain molecular geometries. For this reason, the density...
article 2018
de Almeida, J.S.F.D. (author), Cuya Guizado, T.R. (author), Guimarães, A.P. (author), Ramalho, T.C. (author), Gonçalves, A.S. (author), de Koning, M.C. (author), França, T.C.C. (author)
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...
article 2016