Naslov
Računalni probir derivata kinazolinona kao potencijalnih antifungalnih tvari
(A computational screening of quinazolinone derivatives as potential antifungal agents)

Autori
Karnaš, Maja ; Komar, Mario ; Agić, Dejan ; Rastija, Vesna ; Šubarić, Domagoj ; Molnar, Maja

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

Izvornik
19th Ružička Days Today science – tomorrow industry, Book of Abstracts / - , 2022, 128-128

Skup
19. Ružičkini dani "Danas znanost - sutra industrija"

Mjesto i datum
Vukovar, Hrvatska, 21.09.2022. - 23.09.2022

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
quinazolinones ; molecular docking ; chitinase

Sažetak
Phytopathogenic fungi are one of the leading causes of plant diseases that reduce crop quality and cause huge yield losses. The control of fungal plant diseases is important for reducing or preventing these losses. The excessive use of available fungicides over a long period of time has increased the fungal resistance and become a major ecological issue, giving the incentive to find new antifungal agents. Quinazolinone is a common heterocyclic nitrogen scaffold, widely present in natural products. Its derivatives exert a variety of biological activities, such as antitumor, antiviral, antibacterial and antifungal. The aim of this study was to examine a potential antifungal activity of several structurally different, recently synthesized new quinazolinone derivatives using a computational approach. A molecular docking analysis has been performed on two fungal chitinases, type A (PDB ID: 2XUC) and B (PDB ID: 2IUZ), involved in chitin decomposition, cell wall degradation and remodeling. Molecular docking has shown that all tested compounds bind near the enzyme active sites. The most promissing compounds were N2, N6- bis(2-methyl-4- oxoquinazolin-3(4H)-yl)pyridine-2, 6-dicarboxamide for chitinase A, and 3-(4- methoxyphenyl)-2- methyl-6-nitroquinazolin-4(3H)- one for chitinase B.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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