Modelos tridimensionais no estudo de interações ligante-recptor: estratégias para o ensino de química orgânica

Abstract

In this paper, we realized a virtual screening of natural product molecules, which can act as organophosphate insecticides and, from that, to propose a teaching sequence about Organic Functions. For this, we realized research by similarity through Ligand-Based Virtual Screening (LBVS) technique using ROCS and EON software to determine the similarity between malathion and other natural product molecules from the ZINC15 databank. We also used the Pass Online server to determine biological activity and 1-Click Docking to predict ligand-receptor interactions. As a result, we selected 20 natural product molecules with better similarity of form and electrostatic scoring, besides considering biological activity related to insecticide action and acetylcholine neuromuscular blocking agent. Ligand-receptor linkage showed that the NP04 molecule has a greater target affinity, being the most promising molecule to act on acetylcholinesterase from Drosophila melanogaster, presenting an insecticide effect on the organism. Results from the search by similarity encourage developing a teaching sequence that approaches agrotoxic and biopesticides themes and uses Jmol educational software (ES) promoting Organic Functions teaching strategies. This strategy can enable sensibilization of students regarding the use of these substances and educational software (ES), making possible tridimensional (3D) visualization of molecules and functional groups identification