DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety
2014 ◽
Vol 79
(4)
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pp. 435-443
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Keyword(s):
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.
2017 ◽
Vol 16
(08)
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pp. 1750076
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2021 ◽
1992 ◽
Vol 198-200
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pp. 781-786
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Keyword(s):
1992 ◽
Vol 255
◽
pp. 261-270
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Keyword(s):
2016 ◽
Vol 18
(36)
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pp. 25721-25734
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2006 ◽
Vol 433
(1-3)
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pp. 54-57
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