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Molecules 2015, 20(3), 4071-4087;

Synthesis, Antifungal Activity and QSAR of Some Novel Carboxylic Acid Amides

Department of Applied Chemistry, College of Science, China Agricultural University, Beijing 100193, China
Authors to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 31 December 2014 / Revised: 28 February 2015 / Accepted: 2 March 2015 / Published: 4 March 2015
(This article belongs to the Section Medicinal Chemistry)
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A series of novel aromatic carboxylic acid amides were synthesized and tested for their activities against six phytopathogenic fungi by an in vitro mycelia growth inhibition assay. Most of them displayed moderate to good activity. Among them N-(2-(1H-indazol-1-yl)phenyl)-2-(trifluoromethyl)benzamide (3c) exhibited the highest antifungal activity against Pythium aphanidermatum (EC50 = 16.75 µg/mL) and Rhizoctonia solani (EC50 = 19.19 µg/mL), compared to the reference compound boscalid with EC50 values of 10.68 and 14.47 µg/mL, respectively. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were employed to develop a three-dimensional quantitative structure-activity relationship model for the activity of the compounds. In the molecular docking, a fluorine atom and the carbonyl oxygen atom of 3c formed hydrogen bonds toward the hydroxyl hydrogens of TYR58 and TRP173. View Full-Text
Keywords: amide fungicides; boscalid; QSAR; SDHIs; molecular docking amide fungicides; boscalid; QSAR; SDHIs; molecular docking

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Du, S.; Lu, H.; Yang, D.; Li, H.; Gu, X.; Wan, C.; Jia, C.; Wang, M.; Li, X.; Qin, Z. Synthesis, Antifungal Activity and QSAR of Some Novel Carboxylic Acid Amides. Molecules 2015, 20, 4071-4087.

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