IMBIV   05474
INSTITUTO MULTIDISCIPLINARIO DE BIOLOGIA VEGETAL
Unidad Ejecutora - UE
artículos
Título:
Study of the interaction of Huperzia saururus Lycopodium alkaloids with the Acetylcholinesterase enzyme
Autor/es:
PUIATTI, M,; BORIONI, J.L.; VALLEJO, M.G.; CABRERA, J.L.; AGNESE, A.M.; ORTEGA, M.G.; PIERINI, A.B.
Revista:
JOURNAL OF MOLECULAR GRAPHICS & MODELLING.
Editorial:
ELSEVIER SCIENCE INC
Referencias:
Lugar: Amsterdam; Año: 2013 vol. 44 p. 136 - 144
ISSN:
1093-3263
Resumen:
In the present work are described the binding modes of three Lycopodium alkaloids (sauroine, 6-hidroxilycopodine and sauroxine, isolated from Huperzia saururus) with the enzyme AChE. Docking simulations with different programs give similar geometries but fail to predict which site is preferred for the binding of the studied alkaloids. Refinement and rescoring of the docking poses with an all atom force field help to improve the results. Molecular dynamics (MD) simulations were also employed for studyingthe complexes and the binding modes of the alkaloids, comparing the results with the ones of huperzine A. Both approximations indicate that the binding in the active site is favored for the active compounds. Whereas the inactive compound give similar binding energies for the active site and the peripheral site, in agreement withthe experimental results. MM-GBSA succeeds in the prediction of the correct order of binding energies.