QSAR-Based Ecotoxicological Assessment of Novel Imidazole Derivatives for Sustainable Crop Protection

Imidazoles have been proven to be very effective pesticides, especially against phytopathogenic fungi and insects. Due to their negative effects on the environment, only a few imidazoles have been approved for use by the European Commission (EC). There is an urgent need to develop new imidazole derivatives with high efficiency and a wide spectrum of action against numerous pests that are, at the same time, safe for the environment and beneficial for organisms and humans. In order to reduce expensive and time-consuming experiments, an in silico approach based on quantitative structure–activity relationship (QSAR) models is valuable for predicting the toxicity of new or untested chemicals. In this study, we used the Vega and ChemFREE web platforms to evaluate the pesticide similarity, environmental risk properties, and ecotoxicological effects of imidazole derivatives designed for potential synthesis. Adamantane-, alkyl-, and triazole-amide, ester, carbamate, and ketone derivatives were filtered for the evaluated properties, and four alkyl-amides were highlighted as potentially effective and environmentally safe antifungal, herbicidal, and insecticidal agents. Molecular docking studies indicated the possible mechanism of action of the antifungal, herbicidal, insecticidal, and antibacterial activities of the observed compounds and revealed structural features important for binding to specific receptors.