Computational study of fungicides

• Grant number: 22/01785-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: May 01, 2022
• End date: December 31, 2022
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Paula Homem-de-Mello
• Grantee: Giovana Magnani
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil

Abstract

This project is derived from a collaboration with the Federal University of Maranhão, in which there is a wide range of phytosanitary (herbicides, fungicides, and insecticides) to be studied. Agrochemicals are substances used in agriculture with the aim of combating undesirable species that may interfere with the growth process of plantations. However, their exorbitant use can generate major disturbances and changes in the environment, since the destination of their residues are rivers, seas, and even groundwater, causing wastewater that is harmful to live beings. In this way, it is necessary to develop new technologies that aim at quick and low-cost responses for the continuous monitoring of these waters. In order to elucidate and understand the structural and electronic properties of fungicide molecules, a computational study will be carried out, also aiming to verify which type of porphyrin-based sensor would be the most suitable for its detection in water. Therefore, quantum mechanics concepts will be used to predict the behavior of substances and intermolecular interactions. The detailed study of the structures to be presented may contribute to the development of a simple and inexpensive way to preserve water quality and ensure sustainable development.(AU)