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Molecules 2010, 15(6), 4294-4308; doi:10.3390/molecules15064294

Design of Novel 4-Hydroxy-chromene-2-one Derivatives as Antimicrobial Agents

* ,
Department of Chemistry, Faculty of Science, University of Kragujevac, P.O. Box 60, Serbia
* Author to whom correspondence should be addressed.
Received: 23 April 2010 / Revised: 31 May 2010 / Accepted: 7 June 2010 / Published: 11 June 2010
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This paper presents the design of novel 4-hydroxy-chromene-2 one derivatives, based on previously obtained minimal inhibitory concentration values (MICs), against twenty four microorganism cultures, Gram positive and negative bacteria and fungi. Two of our compounds, 3b (MIC range 130–500 μg/mL) and 9c (31.25–62.5 μg/mL), presented high potential antimicrobial activity. The compound 9c had equal activity to the standard ketoconazole (31.25 μg/mL) against M. mucedo. Enlarged resistance of S. aureus, E. coli and C. albicans on the effect of potential drugs and known toxicity of coumarin antibiotics, motivated us to establish SAR and QSAR models of activity against these cultures and correlate biological activity, molecular descriptors and partial charges of functional groups to explain activity and use for the design of new compounds. The QSAR study presents essential relation of antimicrobial activity and dominant substituents, 4-hydroxy, 3-acetyl and thiazole functional groups, also confirmed through molecular docking. The result was ten new designed compounds with much improved predicted inhibition constants and average biological activity.
Keywords: 4-hydroxy-coumarins; antimicrobial activity; QSAR; molecular docking; design 4-hydroxy-coumarins; antimicrobial activity; QSAR; molecular docking; design
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Mladenović, M.; Vuković, N.; Sukdolak, S.; Solujić, S. Design of Novel 4-Hydroxy-chromene-2-one Derivatives as Antimicrobial Agents. Molecules 2010, 15, 4294-4308.

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