DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety
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 calc...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2014-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2014/0352-51391300077S.pdf |
| _version_ | 1811264645524094976 |
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| author | Špirtović-Halilović Selma Salihović Mirsada Džudžević-Čančar Hurija Trifunović Snežana Roca Sunčica Softić Dženita Završnik Davorka |
| author_facet | Špirtović-Halilović Selma Salihović Mirsada Džudžević-Čančar Hurija Trifunović Snežana Roca Sunčica Softić Dženita Završnik Davorka |
| author_sort | Špirtović-Halilović Selma |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-12T20:08:10Z |
| format | Article |
| id | doaj.art-7d4abdd880804d63bc6f9ead5cf7a033 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-04-12T20:08:10Z |
| publishDate | 2014-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-7d4abdd880804d63bc6f9ead5cf7a0332022-12-22T03:18:20ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212014-01-0179443544310.2298/JSC130628077S0352-51391300077SDFT study and microbiology of some coumarin-based compounds containing a chalcone moietyŠpirtović-Halilović Selma0Salihović Mirsada1Džudžević-Čančar Hurija2Trifunović Snežana3Roca Sunčica4Softić Dženita5Završnik Davorka6University of Sarajevo, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo, Department of Organic Chemistry, Faculty of Pharmacy, Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo, Department of Organic Chemistry, Faculty of Pharmacy, Sarajevo, Bosnia and HerzegovinaFaculty of Chemistry, BelgradeNMR Centre, Ruđer Bošković Institute, Zagreb, CroatiaAgency for Medicinal Product and Medical Devices of Bosnia and Herzegovina, Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Sarajevo, Bosnia and HerzegovinaIn 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.http://www.doiserbia.nb.rs/img/doi/0352-5139/2014/0352-51391300077S.pdfcoumarinschemical reactivity descriptorsantimicrobial activityHOMO and LUMO studies |
| spellingShingle | Špirtović-Halilović Selma Salihović Mirsada Džudžević-Čančar Hurija Trifunović Snežana Roca Sunčica Softić Dženita Završnik Davorka DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety Journal of the Serbian Chemical Society coumarins chemical reactivity descriptors antimicrobial activity HOMO and LUMO studies |
| title | DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety |
| title_full | DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety |
| title_fullStr | DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety |
| title_full_unstemmed | DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety |
| title_short | DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety |
| title_sort | dft study and microbiology of some coumarin based compounds containing a chalcone moiety |
| topic | coumarins chemical reactivity descriptors antimicrobial activity HOMO and LUMO studies |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2014/0352-51391300077S.pdf |
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