INVESTIGADORES
GARRO Adriana Deolinda
artículos
Título:
Synthesis, Analysis, Cholinesterase-Inhibiting Activity and Molecular Modelling Studies of 3-(Dialkylamino)-2-hydroxypropyl 4-[(Alkoxy-carbonyl)amino]benzoates and Their Quaternary Ammonium Salts
Autor/es:
PADRTOVA, TEREZA; MARVANOVA, PAVLINA; ODEHNALOVA, KLARA; KUBINOVA, RENATA; PARRAVICINI, OSCAR; GARRO, ADRIANA; ENRIZ, RICARDO; HUMPA, OTAKAR; ORAVEC, MICHAL; MOKRY, PETR
Revista:
MOLECULES
Editorial:
MOLECULAR DIVERSITY PRESERVATION INTERNATIONAL-MDPI
Referencias:
Año: 2017 vol. 22
ISSN:
1420-3049
Resumen:
Tertiary amines 3-(dialkylamino)-2-hydroxypropyl 4-[(alkoxycarbonyl)amino]benzoatesand their quaternary ammonium salts were synthesized. The final step of synthesis of quaternaryammonium salts was carried out by microwave-assisted synthesis. Software-calculated data providedthe background needed to compare fifteen new resulting compounds by their physicochemicalproperties. The acid dissociation constant (pK a ) and lipophilicity index (log P) of tertiary amineswere determined; while quaternary ammonium salts were characterized by software-calculatedlipophilicity index and surface tension. Biological evaluation aimed at testing acetylcholinesteraseand butyrylcholinesterase-inhibiting activity of synthesized compounds. A possible mechanism ofaction of these compounds was determined by molecular modelling study using combined techniquesof docking; molecular dynamics simulations and quantum mechanics calculations.
