Naslov
3D-QSAR Analysis of Antioxidative Activity of Novel Heteroaromatic Amides

Autori
Bertoša, Branimir ; Zlatović, Mario ; Hranjec, Marijana

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

Izvornik
12th European Conference On Computational and Theoretical Chemistry : Book of Abstracts / - , 2019, 127-127

Skup
12th European Conference on Computational and Theoretical Chemistry

Mjesto i datum
Perugia, Italija, 01.09.2019. - 05.09.2019

Vrsta sudjelovanja
Poster

Vrsta recenzije
Recenziran

Ključne riječi
3D-QSAR ; Antioxidative Activity ; Heteroaromatic Amides

Sažetak
Using literature data on antioxidative activity, 3D-QSAR models were generated and usedto predict antioxidative acitivity of novel heteroaromatic amides. Volsurf1, 2 based proce-dure was used for generating QSAR models. Similar procedure was previously successfullyapplied to study different activities of diverse classes of compounds.3-4 Among compoundswhose antioxidative activities were predicted, 25 novel amidino substituted benzamideswere chosen for synthesis and experimental characterization. These compounds differregarding the variation of the heteroaromatic nuclei attached to the benzamide moietyand regarding the number of methoxy and/ or hydroxy substituents. Compounds were syn-thesized and their antioxidative activities were measured using two tests for antioxidativeactivity – DPPH and superoxide test. Compounds were also tested for antiproliferativeactivity in vitro against HeLa cells, as well as for antibacterial and antifungal activities, but compounds showed low to moderate antiproliferative and antimicrobial activities.However, the antioxidatiove activities were promising. Comparison of experimental andcomputationally predicted activities were obtained. Experiments confirmed QSAR pre-dictions since experimentally determined activities for all novel compounds are withinstandard deviation of error of prediction of the models used for predicting their activities.Further, QSAR analysis pointed to the molecular properties with the highest impact onantioxidative activity of novel heteroaromatic amides. Such information should be usefulfor the design of novel compounds with enhanced antioxidative activity.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA