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Deep eutectic solvents as convenient media for synthesis of novel coumarinyl Schiff bases and their QSAR studies (CROSBI ID 241864)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Molnar, Maja ; Komar, Mario ; Brahmbhatt, Harshad ; Babić, Jurislav ; Jokić, Stela ; Rastija, Vesna Deep eutectic solvents as convenient media for synthesis of novel coumarinyl Schiff bases and their QSAR studies // Molecules, 22 (2017), 9; 1482, 16. doi: 10.3390/molecules22091482

Podaci o odgovornosti

Molnar, Maja ; Komar, Mario ; Brahmbhatt, Harshad ; Babić, Jurislav ; Jokić, Stela ; Rastija, Vesna

engleski

Deep eutectic solvents as convenient media for synthesis of novel coumarinyl Schiff bases and their QSAR studies

Deep eutectic solvents, as green and environmentally friendly media, were utilized in the synthesis of novel coumarinyl Schiff bases. Novel derivatives were synthesized from 2-((4- methyl-2-oxo-2H-chromen-7- yl)oxy)acetohydrazide and corresponding aldehyde in choline chloride:malonic acid (1:1) based deep eutectic solvent. In these reactions, deep eutectic solvent acted as a solvent and catalyst as well. Novel Schiff bases were synthesized in high yields (65– 75%) with no need for further purification, and their structures were confirmed by mass spectra, 1H and 13C NMR. Furthermore, their antioxidant activity was determined and compared to antioxidant activity of previously synthesized derivatives, thus investigating their structure– activity relationship utilizing quantitative structure-activity relationship QSAR studies. Calculation of molecular descriptors has been performed by DRAGON software. The best QSAR model (Rtr = 0.636 ; Rext = 0.709) obtained with three descriptors (MATS3m, Mor22u, Hy) implies that the pairs of atoms higher mass at the path length 3, three- dimensional arrangement of atoms at scattering parameter s = 21 Ǻ−1, and higher number of hydrophilic groups (-OH, -NH) enhanced antioxidant activity. Electrostatic potential surface of the most active compounds showed possible regions for donation of electrons to 1, 1-diphenyl-2-picryhydrazyl (DPPH ) radicals.

coumarin ; Schiff base ; deep eutectic solvents ; antioxidant activity ; QSAR

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Podaci o izdanju

22 (9)

2017.

1482

16

objavljeno

1420-3049

10.3390/molecules22091482

Povezanost rada

Farmacija, Kemija

Poveznice
Indeksiranost