PADRTOVA, Tereza, Pavlina MARVANOVA, Klara ODEHNALOVA, Renata KUBINOVA, Oscar PARRAVICINI, Adriana GARRO, Ricardo D ENRIZ, Otakar HUMPA, Michal ORAVEC a Petr MOKRY. Synthesis, Analysis, Cholinesterase-Inhibiting Activity and Molecular Modelling Studies of 3-(Dialkylamino)-2-hydroxypropyl 4-[(Alkoxy-carbonyl)amino]benzoates and Their Quaternary Ammonium Salts. Molecules. Mayer und Muller, 2017, roč. 22, č. 12, s. 2048-2068. ISSN 1420-3049. Dostupné z: https://dx.doi.org/10.3390/molecules22122048. |
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@article{1409296, author = {Padrtova, Tereza and Marvanova, Pavlina and Odehnalova, Klara and Kubinova, Renata and Parravicini, Oscar and Garro, Adriana and Enriz, Ricardo D and Humpa, Otakar and Oravec, Michal and Mokry, Petr}, article_number = {12}, doi = {http://dx.doi.org/10.3390/molecules22122048}, keywords = {arylcarbonyloxyaminopropanols; tertiary amines; quaternary ammonium salts; acetylcholinesterase; butyrylcholinesterase}, language = {eng}, issn = {1420-3049}, journal = {Molecules}, title = {Synthesis, Analysis, Cholinesterase-Inhibiting Activity and Molecular Modelling Studies of 3-(Dialkylamino)-2-hydroxypropyl 4-[(Alkoxy-carbonyl)amino]benzoates and Their Quaternary Ammonium Salts}, url = {http://www.mdpi.com/1420-3049/22/12/2048}, volume = {22}, year = {2017} }
TY - JOUR ID - 1409296 AU - Padrtova, Tereza - Marvanova, Pavlina - Odehnalova, Klara - Kubinova, Renata - Parravicini, Oscar - Garro, Adriana - Enriz, Ricardo D - Humpa, Otakar - Oravec, Michal - Mokry, Petr PY - 2017 TI - Synthesis, Analysis, Cholinesterase-Inhibiting Activity and Molecular Modelling Studies of 3-(Dialkylamino)-2-hydroxypropyl 4-[(Alkoxy-carbonyl)amino]benzoates and Their Quaternary Ammonium Salts JF - Molecules VL - 22 IS - 12 SP - 2048 EP - 2048 PB - Mayer und Muller SN - 14203049 KW - arylcarbonyloxyaminopropanols KW - tertiary amines KW - quaternary ammonium salts KW - acetylcholinesterase KW - butyrylcholinesterase UR - http://www.mdpi.com/1420-3049/22/12/2048 L2 - http://www.mdpi.com/1420-3049/22/12/2048 N2 - Tertiary amines 3-(dialkylamino)-2-hydroxypropyl 4-[(alkoxycarbonyl)amino]benzoates and their quaternary ammonium salts were synthesized. The final step of synthesis of quaternary ammonium salts was carried out by microwave-assisted synthesis. Software-calculated data provided the background needed to compare fifteen new resulting compounds by their physicochemical properties. The acid dissociation constant (pKa) and lipophilicity index (log P) of tertiary amines were determined; while quaternary ammonium salts were characterized by software-calculated lipophilicity index and surface tension. Biological evaluation aimed at testing acetylcholinesterase and butyrylcholinesterase-inhibiting activity of synthesized compounds. A possible mechanism of action of these compounds was determined by molecular modelling study using combined techniques of docking; molecular dynamics simulations and quantum mechanics calculations ER -
PADRTOVA, Tereza, Pavlina MARVANOVA, Klara ODEHNALOVA, Renata KUBINOVA, Oscar PARRAVICINI, Adriana GARRO, Ricardo D ENRIZ, Otakar HUMPA, Michal ORAVEC a Petr MOKRY. Synthesis, Analysis, Cholinesterase-Inhibiting Activity and Molecular Modelling Studies of 3-(Dialkylamino)-2-hydroxypropyl 4-[(Alkoxy-carbonyl)amino]benzoates and Their Quaternary Ammonium Salts. \textit{Molecules}. Mayer und Muller, 2017, roč.~22, č.~12, s.~2048-2068. ISSN~1420-3049. Dostupné z: https://dx.doi.org/10.3390/molecules22122048.
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