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Moniliophthora perniciosa, o agente causal da vassoura-de-bruxa do cacaueiro, diminuiu significativamente a producao de cacau, especialmente no estado da Bahia, a maior regiao produtora de cacau do continente americano. As formas de controle desenvolvidas ate o momento tem baixa eficiencia. Derivados de azol sao ativos tanto in vitro quanto in loco contra M. perniciosa, porem nao ha um estudo sistematico sobre a atividade dos azois contra este fitopatogeno. Dados biologicos, obtidos em um ensaio padronizado, foram utilizados para criacao de modelos quimiometricos, que destacam caracteristicas fisico e estruturais importantes para a atividade fungicida de derivados de azol frente a M. perniciosa. De acordo com os modelos de PCA e SIMCA, caracteristicas eletronicas, representadas pelos descritores BEHe3 e JGI4, paralelamente a possibilidadde de realizar ligacoes de H e ausencia de atomos de cloro, distantes de 6-8 ligacoes dos nitrogenios do anel azolico, parecem contribuir para atividade fungicida dos compostos estudados Moniliophthora perniciosa, the causal agent of witches’ broom disease in Theobroma cacao, significantly decreased cacao production, especially in Bahia State, the largest cocoa producing of the American continent. Control programs developed so far have low efficiency. Azole derivatives are active both in vitro and in loco against M. perniciosa, however there is no comprehensive study on the activity of azoles against this phytopatogen. Standardized in vitro biological data were employed to develop supervised and unsupervised chemometric models that highlight physicochemical and structural features that are crucial for azole’s fungicidal activity against M. perniciosa. Thus, PCA and SIMCA models suggest that electronegativity (BEHe3) and dipolar moment (JGI4), as well as H-bonding to M. pernciosa’s lanosterol 14α-desmethylase active site and lack of Cl atoms 6 to 8 bonds from the azole’s nitrogen atoms play a major role to azoles’ fungicide activity.

In vitro screening and chemometrics analysis on a series of azole derivatives with fungicide activity against moniliophthora perniciosa