Synthesis, analysis, cholinesterase-inhibiting activity and molecular modelling studies of 3-(dialkylamino)-2-hydroxypropyl 4-[(alkoxy-carbonyl)amino]benzoates and their quaternary ammonium salts

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F86652079%3A_____%2F17%3A00483037" target="_blank" >RIV/86652079:_____/17:00483037 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14740/17:00100094 RIV/62157124:16370/17:43876023

Result on the web

<a href="http://dx.doi.org/10.3390/molecules22122048" target="_blank" >http://dx.doi.org/10.3390/molecules22122048</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/molecules22122048" target="_blank" >10.3390/molecules22122048</a>

Result language

angličtina

Original language name

Synthesis, analysis, cholinesterase-inhibiting activity and molecular modelling studies of 3-(dialkylamino)-2-hydroxypropyl 4-[(alkoxy-carbonyl)amino]benzoates and their quaternary ammonium salts

Original language description

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 (pK a ) 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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10608 - Biochemistry and molecular biology

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Molecules

ISSN

1420-3049

e-ISSN

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Volume of the periodical

22

Issue of the periodical within the volume

12

Country of publishing house

CH - SWITZERLAND

Number of pages

21

Pages from-to

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UT code for WoS article

000419242400018

EID of the result in the Scopus database

2-s2.0-85035343832