Computational Studies of Fullerene Derivatives as Pesticide Captors

• Published in: Orbital : The Electronic Journal of Chemistry Vol. 11; no. 1; pp. 10 - 17
• Main Authors: Souza, Isis de Castro, Goncalves, Arlan da Silva
• Format: Journal Article
• Language: English
• Published: Universidade Federal de Mato Grosso do Sul 01-01-2019
• Subjects: Analysis; captors; Enzyme inhibitors; fullerene derivatives; Fullerenes; molecular docking; molecular modeling; organophosphates; Pesticides
• ISSN: 1984-6428; 1984-6428
• DOI: 10.17807/orbital.v11i1.1215

The use of pesticides in tropical countries such as Brazil has grown resulting in alarming health damage statistics, deaths and environmental pollution. Considering its potential risk and the difficulty on detecting their residues instantaneously in field, six fullerene derivatives were planned using semiempirical calculations and molecular docking to understand its potential as adsorbents and captors of agricultural organophosphate (Ops) pesticides. As Ops were selected acephate, cadusafos, chlorpyrifos, dimethoate, fenitrothion, phenthoate, malaoxon, malathion, methyl-parathion and terbufos. The proposal 4 had the best results and between the Ops, fenitrothion presented the best results, followed by malathion, malaoxon, phentoate and methyl-parathion. Keywords: captors; fullerene derivatives; molecular docking; molecular modeling; organophosphates; pesticides