| Title : Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase - de Almeida_2016_J.Biomol.Struct.Dyn_34_2632 |
| Author(s) : de Almeida JSFD , Guizado TR , Guimaraes AP , Ramalho TC , Goncalves AS , De Koning MC , Franca TCC |
| Ref : J Biomol Struct Dyn , 34 :2632 , 2016 |
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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 energies values obtained in the docking studies corroborated quite well with the experimental results obtained before for these oximes. |
| PubMedSearch : de Almeida_2016_J.Biomol.Struct.Dyn_34_2632 |
| PubMedID: 26612005 |
de Almeida JSFD, Guizado TR, Guimaraes AP, Ramalho TC, Goncalves AS, De Koning MC, Franca TCC (2016)
Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase
J Biomol Struct Dyn
34 :2632
de Almeida JSFD, Guizado TR, Guimaraes AP, Ramalho TC, Goncalves AS, De Koning MC, Franca TCC (2016)
J Biomol Struct Dyn
34 :2632