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

Selma ŠpirtovićHalilović | Zendy; Mirsada Salihović | Zendy; Hurija Džudžević-Čančar | Zendy; Snežana Trifunović | Zendy; Sunčica Roca | Zendy; Dženita Softić | Zendy; Davorka Završnik | Zendy

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

Author(s) -

Selma ŠpirtovićHalilović,

Mirsada Salihović,

Hurija Džudžević-Čančar,

Snežana Trifunović,

Sunčica Roca,

Dženita Softić,

Davorka Završnik

Publication year - 2013

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc130628077s

Subject(s) - chalcone , bacillus subtilis , coumarin , reactivity (psychology) , bacillus cereus , moiety , chemistry , antibacterial activity , electrophile , quantum chemical , in silico , molecule , cereus , combinatorial chemistry , organic chemistry , bacteria , biochemistry , biology , gene , medicine , genetics , alternative medicine , pathology , catalysis

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

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