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Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies
International Journal o f Molecular Sciences, 22 (2021), 14; 7283. https://doi.org/10.3390/ijms22147283
Rastija, Vesna; Vrandečić, Karolina; Ćosić, Jasenka; Majić, Ivana; Kanižai Šarić, Gabriella; Agić, Dejan; Karnaš, Maja; Lončarič, M.; Molnar, M.

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Rastija, V., Vrandečić, K., Ćosić, J., Majić, I., Kanižai Šarić, G., Agić, D. ... Molnar, M. (2021). Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies. International Journal o f Molecular Sciences, 22. (14). doi: 10.3390/ijms22147283

Rastija, Vesna, et al. "Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies." International Journal o f Molecular Sciences, vol. 22, br. 14, 2021. https://doi.org/10.3390/ijms22147283

Rastija, Vesna, Karolina Vrandečić, Jasenka Ćosić, Ivana Majić, Gabriella Kanižai Šarić, Dejan Agić, Maja Karnaš, M. Lončarič i M. Molnar. "Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies." International Journal o f Molecular Sciences 22, br. 14 (2021). https://doi.org/10.3390/ijms22147283

Rastija, V., et al. (2021) 'Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies', International Journal o f Molecular Sciences, 22(14). doi: 10.3390/ijms22147283

Rastija V, Vrandečić K, Ćosić J, Majić I, Kanižai Šarić G, Agić D, i sur.. Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies. International Journal o f Molecular Sciences [Internet]. 06.07.2021. [pristupljeno 09.12.2024.];22(14). doi: 10.3390/ijms22147283

V. Rastija, et al., "Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies", International Journal o f Molecular Sciences, vol. 22, br. 14, Srpanj 2021. [Online]. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:151:960814. [Citirano: 09.12.2024.]

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Podaci o radu
Naslov (engleski)Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies
AutorVesna Rastija
AutorKarolina Vrandečić
AutorJasenka Ćosić
AutorIvana Majić
AutorGabriella Kanižai Šarić
AutorDejan Agić
AutorMaja Karnaš
AutorM. Lončarič
AutorM. Molnar
Autorova ustanovaSveučilište Josipa Jurja Strossmayera u Osijeku
Fakultet agrobiotehničkih znanosti Osijek
(Zavod za agroekologiju i zaštitu okoliša)
Znanstveno / umjetničko
područje, polje i grana		BIOTEHNIČKE ZNANOSTI
Poljoprivreda (agronomija)
Agrokemija
Sažetak (engleski)
The aim was to study the inhibitory effects of coumarin derivatives on the plant pathogenic fungi, as well as beneficial bacteria and nematodes. The antifungal assay was performed on four cultures of phytopathogenic fungi by measuring the radial growth of the fungal colonies. Antibacterial activity was determined by the broth microdilution method performed on two beneficial soil organisms. Nematicidal activity was tested on two entomopathogenic nematodes. The quantitative structure-activity relationship (QSAR) model was generated by genetic algorithm, and toxicity was estimated by T.E.S.T. software. The mode of inhibition of enzymes related to the antifungal activity is elucidated by molecular docking. Coumarin derivatives were most effective against Macrophomina phaseolina and Sclerotinia sclerotiorum, but were not harmful against beneficial nematodes and bacteria. A predictive QSAR model was obtained for the activity against M. phaseolina (R2 tr = 0.78; R2 ext = 0.67; Q2 loo = 0.67). A QSAR study showed that multiple electron-withdrawal groups, especially at position C-3, enhanced activities against M. phaseolina, while the hydrophobic benzoyl group at the pyrone ring, and –Br, –OH, –OCH3, at the benzene ring, may increase inhibition of S. sclerotiourum. Tested compounds possibly act inhibitory against plant wall-degrading enzymes, proteinase K. Coumarin derivatives are the potentially active ingredient of environmentally friendly plant-protection products.
Ključne riječi (engleski)
Jezikengleski
Vrsta publikacijeZnanstveni rad - Izvorni znanstveni rad
Status objaveObjavljen
Vrsta recenzijeRecenziran - domaća recenzija
Verzija publikacijeObjavljena verzija rada (izdavačev PDF)
Naslov časopisaInternational Journal o f Molecular Sciences
Brojčani podacivol. 22, br. 14, 7283
e-ISSN1422-0067
DOIhttps://doi.org/10.3390/ijms22147283
URN:NBNurn:nbn:hr:151:960814
Datum objave publikacije2021-07-06
URL dokumentahttps://www.mdpi.com/1422-0067/22/14/7283
Vrsta resursaTekst
Prava pristupaOtvoreni pristup
Uvjeti korištenjaIkona licence Zaštićeno autorskim pravom.
Datum i vrijeme pohrane2024-06-13 15:28:16