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Title

Quantitative structure-antifungal activity relationships of some benzohydrazides against Botrytis cinerea

AuthorsReino, José L.; Saiz-Urra, Liane; Hernández-Galán, Rosario; Arán, Vicente J. ; Hitchcock, Peter B.; Hanson, James R.; González, Maykel; Collado, Isidro G.
Issue Date2007
PublisherAmerican Chemical Society
CitationJournal of Agricultural and Food Chemistry 55: 5171- 5179 (2007)
AbstractFourteen 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.
URIhttp://hdl.handle.net/10261/87160
DOI10.1021/jf0704211
Identifiersdoi: 10.1021/jf0704211
issn: 0021-8561
e-issn: 1520-5118
Appears in Collections:(IQM) Artículos
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