DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety
2014
Autori
Špirtović-Halilović, SelmaSalihovic, Mirsada
Dzudzevic-Cancar, Hurija
Trifunović, Snežana S.
Roca, Sunčica
Softic, Dzenita
Završnik, Davorka
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. The DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) were calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds were screened against Bacillus subtilis (ATCC 6633) and Bacilli's cereus (ATCC 11778). The quantum-chemical calculations indicated that the antibacterial activity correlates well with chemical reactivity descriptors of the molecules.
Ključne reči:
coumarins / chemical reactivity descriptors / antimicrobial activity / HOMO and LUMO studiesIzvor:
Journal of the Serbian Chemical Society, 2014, 79, 4, 435-443Izdavač:
- Serbian Chemical Soc, Belgrade
DOI: 10.2298/JSC130628077S
ISSN: 0352-5139
WoS: 000335424700005
Scopus: 2-s2.0-84899472821
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Špirtović-Halilović, Selma AU - Salihovic, Mirsada AU - Dzudzevic-Cancar, Hurija AU - Trifunović, Snežana S. AU - Roca, Sunčica AU - Softic, Dzenita AU - Završnik, Davorka PY - 2014 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1772 AB - In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. The DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) were calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds were screened against Bacillus subtilis (ATCC 6633) and Bacilli's cereus (ATCC 11778). The quantum-chemical calculations indicated that the antibacterial activity correlates well with chemical reactivity descriptors of the molecules. PB - Serbian Chemical Soc, Belgrade T2 - Journal of the Serbian Chemical Society T1 - DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety VL - 79 IS - 4 SP - 435 EP - 443 DO - 10.2298/JSC130628077S ER -
@article{ author = "Špirtović-Halilović, Selma and Salihovic, Mirsada and Dzudzevic-Cancar, Hurija and Trifunović, Snežana S. and Roca, Sunčica and Softic, Dzenita and Završnik, Davorka", year = "2014", abstract = "In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. The DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) were calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds were screened against Bacillus subtilis (ATCC 6633) and Bacilli's cereus (ATCC 11778). The quantum-chemical calculations indicated that the antibacterial activity correlates well with chemical reactivity descriptors of the molecules.", publisher = "Serbian Chemical Soc, Belgrade", journal = "Journal of the Serbian Chemical Society", title = "DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety", volume = "79", number = "4", pages = "435-443", doi = "10.2298/JSC130628077S" }
Špirtović-Halilović, S., Salihovic, M., Dzudzevic-Cancar, H., Trifunović, S. S., Roca, S., Softic, D.,& Završnik, D.. (2014). DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety. in Journal of the Serbian Chemical Society Serbian Chemical Soc, Belgrade., 79(4), 435-443. https://doi.org/10.2298/JSC130628077S
Špirtović-Halilović S, Salihovic M, Dzudzevic-Cancar H, Trifunović SS, Roca S, Softic D, Završnik D. DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety. in Journal of the Serbian Chemical Society. 2014;79(4):435-443. doi:10.2298/JSC130628077S .
Špirtović-Halilović, Selma, Salihovic, Mirsada, Dzudzevic-Cancar, Hurija, Trifunović, Snežana S., Roca, Sunčica, Softic, Dzenita, Završnik, Davorka, "DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety" in Journal of the Serbian Chemical Society, 79, no. 4 (2014):435-443, https://doi.org/10.2298/JSC130628077S . .