Naslov
Substituent effects on the stability of 1, 4-benzodiazepin-2-one tautomers. A density functional study

Autori
Pem, Barbara ; Vrček, Valerije

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Computational Chemistry Day - Book of Abstracts / Babić, Darko - Zagreb : Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2018, 16-16

ISBN
978-953-6076-45-1

Skup
Computational Chemistry Day 2018

Mjesto i datum
Zagreb, Hrvatska, 12.05.2018

Vrsta sudjelovanja
Poster

Vrsta recenzije
Domaća recenzija

Ključne riječi
benzodiazepines, tautomerization, DFT

Sažetak
Benzodiazepines are a highly successful class of neuropharmaceuticals with a wide range of biological activities, such as anxiolysis, sedation, myorelaxation and anticonvulsion. Their peptidomimetic effects stem from the core 1, 4-diazepine structure, which has been labelled as “privileged.” Structural modifications of this scaffold produce molecules with diverse pharmacokinetic and pharmacodynamic properties . 1, 4-benzodiazepin-2-ones are distinctive for the ability to undergo prototropic tautomerization, hence they appear in keto, iminol or enol forms. Benzodiazepine tautomers possess different pharmacological and biochemical characteristics, which can influence activity, biodegradation and also lead to racemization.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija

POVEZANOST RADA