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Título: | Quantitative structure-antifungal activity relationships of some benzohydrazides against Botrytis cinerea |
Autor: | Reino, José L.; Saiz-Urra, Liane; Hernández-Galán, Rosario; Arán, Vicente J. CSIC ORCID; Hitchcock, Peter B.; Hanson, James R.; González, Maykel; Collado, Isidro G. | Fecha de publicación: | 2007 | Editor: | American Chemical Society | Citación: | Journal of Agricultural and Food Chemistry 55: 5171- 5179 (2007) | Resumen: | Fourteen benzohydrazides have been synthesized and evaluated for their in vitro antifungal activity against the phytopathogenic fungus Botrytis cinerea. The best antifungal activity was observed for the N′,N′- dibenzylbenzohydrazides 3b-d and for the N-aminoisoindoline-derived benzohydrazide 5. A quantitative structure-activity relationship (QSAR) study has been developed using a topological substructural molecular design (TOPS-MODE) approach to interpret the antifungal activity of these synthetic compounds. The model described 98.3% of the experimental variance, with a standard deviation of 4.02. The influence of an ortho substituent on the conformation of the benzohydrazides was investigated by X-ray crystallography and supported by QSAR study. Several aspects of the structure-activity relationships are discussed in terms of the contribution of different bonds to the antifungal activity, thereby making the relationships between structure and biological activity more transparent. © 2007 American Chemical Society. | URI: | http://hdl.handle.net/10261/87160 | DOI: | 10.1021/jf0704211 | Identificadores: | doi: 10.1021/jf0704211 issn: 0021-8561 e-issn: 1520-5118 |
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