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Design, synthesis, antifungal activity and 3D-QSAR study of novel pyrazole carboxamide and niacinamide derivatives containing benzimidazole moiety

Abstract

A series of novel pyrazole carboxamide and niacinamide derivatives containing a benzimidazole moiety were designed and synthesized as the antifungal candidate agents. All the target compounds were characterized by FTIR, 1H NMR, 13C NMR , HRMS spectra and elemental analysis. The structure of compound T1 was further confirmed by single crystal X-ray diffraction analysis. The antifungal activities of the target compounds were evaluated in vitro against four phytopathogenic fungi (namely Botrytis cinerea, Rhizoctonia solani, Fusarium graminearum and Alternaria solani) by the mycelium growth inhibition method. The bioassay results indicated that some of the compounds exhibited good antifungal activity against B. cinerea at 100 ug/mL compared to other three fungi. In order to better explore the structure-activity relationship (SAR), the EC50 values of target compounds against B. cinerea were further tested and assessed. Subsequently, a 3D quantitative structure–activity relationship (3D-QSAR) study was carried out using the comparative molecular field analysis (CoMFA) technique based on the inhibitory activities against B. cinerea. The analysis results from the molecular model revealed fine predictive ability with cross-validated q2 and non-cross-validated r2 values of 0.578 and 0.850, respectively.

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Publication details

The article was received on 10 Oct 2018, accepted on 06 Jan 2019 and first published on 07 Jan 2019


Article type: Paper
DOI: 10.1039/C8NJ05150J
Citation: New J. Chem., 2019, Accepted Manuscript
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    Design, synthesis, antifungal activity and 3D-QSAR study of novel pyrazole carboxamide and niacinamide derivatives containing benzimidazole moiety

    W. Si, X. wang, M. Chen, M. wang, A. Lu and C. Yang, New J. Chem., 2019, Accepted Manuscript , DOI: 10.1039/C8NJ05150J

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