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DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety

Špirtović-Halilović, Selma; Salihović, Mirsada; Džudžević-Čančar, Hurija; Trifunović, Snežana; Roca, Sunčica; Softić, Dženita; Završnik, Davorka (2014) DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety. Journal of the Serbian Chemical Society, 79 (4). pp. 435-443. ISSN 0352-5139

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In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds have been screened against Bacillus subtilis (ATCC No. 6633) and Bacillus cereus (ATCC No. 11778). Quantum-chemical calculations indicate that antibacterial activity correlates well with chemical reactivity descriptors of molecules.

Item Type: Article
Uncontrolled Keywords: coumarins; chemical reactivity descriptors antimicrobial activity; HOMO and LUMO studies
Subjects: NATURAL SCIENCES > Chemistry
Divisions: NMR Center
Depositing User: Sunčica Roca
Date Deposited: 25 Aug 2016 12:36
DOI: 10.2298/JSC130628077S

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