Proposta de aplicação de ferramentas de estudo de toxicidade in silico para o ensino de química orgânica

Abstract

Exaggerated use and the variety of pesticides damage target organisms and other organisms. Thus, studies demonstrating these problems must expose the risks and explore better control. However, lab experiments are sometimes impossible because of the toxicity of pesticides. So, it is essential in silico methods to use software that predicts information about pesticides based on their chemical composition. Additionally, this software can be used in the classroom to teach content involving tridimensional visualization of molecules and to help students understand some chemical subjects. We realized a data prospection, filtering, and submission of these data to SwissADME and OSIRIS software to obtain information about pesticides. We noticed that many pesticides presented significant risks even in lower concentrations, where 4 of the pesticides studied were categorized as high risk, which could cause liver and kidney damage. If compared to other similar ones, some of them, even at the recommended doses, can cause severe damage to human health and other organisms. This fact demonstrated that in silico studies are suitable for data prospection without experiments, as they can generate information about pesticide risks. Besides, we elaborated a proposition of teaching sequence with directions about activities development using this software for Chemistry teaching