PMID-sentid Pub_year Sent_text comp_official_name comp_offsetprotein_name organism prot_offset 30088792-0 2019 In vitro and in silico evaluation of fucosterol from Sargassum horridum as potential human acetylcholinesterase inhibitor. fucosterol 37-47 acetylcholinesterase (Cartwright blood group) Homo sapiens 91-111 30088792-2 2019 In this study, the activity in vitro of the fucosterol from Sargassum horridum as potential human acetylcholinesterase inhibitor was evaluated. fucosterol 44-54 acetylcholinesterase (Cartwright blood group) Homo sapiens 98-118 30088792-3 2019 The structural identification was obtained by nuclear magnetic resonance (NMR) spectroscopy and based on experimental data, we combined docking and molecular dynamics simulations coupled to the molecular-mechanics-generalized-born-surface-area approach to evaluating the structural and energetic basis for the molecular recognition of fucosterol and neostigmine at the binding site of acetylcholinesterase (AChE). fucosterol 335-345 acetylcholinesterase (Cartwright blood group) Homo sapiens 385-405 30088792-3 2019 The structural identification was obtained by nuclear magnetic resonance (NMR) spectroscopy and based on experimental data, we combined docking and molecular dynamics simulations coupled to the molecular-mechanics-generalized-born-surface-area approach to evaluating the structural and energetic basis for the molecular recognition of fucosterol and neostigmine at the binding site of acetylcholinesterase (AChE). fucosterol 335-345 acetylcholinesterase (Cartwright blood group) Homo sapiens 407-411 30088792-7 2019 Structural analysis revealed that neostigmine reaches the AChE binding site reported elsewhere, whereas fucosterol can act as a no-competitive and competitive acetylcholinesterase inhibitor, in agree with kinetic enzymatic experiments. fucosterol 104-114 acetylcholinesterase (Cartwright blood group) Homo sapiens 159-179 30088792-8 2019 Binding free energy calculations revealed that fucosterol reaches the acetylcholinesterase binding site with higher affinity than neostigmine, which is according to experimental results. fucosterol 47-57 acetylcholinesterase (Cartwright blood group) Homo sapiens 70-90 30088792-10 2019 Results corroborate the ability of theoretical methods to provide crucial information at the atomic level about energetic and structural differences in the binding interaction and affinity from fucosterol with AChE. fucosterol 194-204 acetylcholinesterase (Cartwright blood group) Homo sapiens 210-214