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Fluorinase reactive substrate analysis

Grant number: 20/06536-3
Support type:Scholarships in Brazil - Master
Effective date (Start): July 01, 2020
Effective date (End): February 28, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal Investigator:Rodrigo Antonio Cormanich
Grantee:João Paulo Menezes Spadeto
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:18/03910-1 - Physicochemical studies of fluorinated organic compounds: experimental and theoretical approaches, AP.JP

Abstract

The fluorinase enzyme is the only protein known to catalyze the formation of C-F bonds in nature. The enzyme is responsible for the biological formation of the C-F bond in the fluoracetic acid biosynthesis in tropical plants and subtropical. In Brazil these plants are one of the main responsibles for the death of approximately 98.000 cattle per year (US$ 19,600,000.00). In Medicinal Chemistry programs, F is commonly used to replace H, since the C-H bond and C-F bonds have similarities in length and size. However, this substitution has pronounced electronic consequences and can drastically alter the pKa of adjacent functional groups. Due to these changes caused by the addition of a F atom, organofluorinated compounds move billions of dollars every year, in which 20-25% of drugs and 30% of agrochemicals on the market today have F atoms. In the composition of these organic products there is at least one F atom, which makes them more selective and easy to administer compared to their non-fluorinated analogues. These are the factors that make important the research related to the development of organofluorine compounds. Thus, understanding the fluorinase enzyme, such as protein composition, reaction mechanism and forms of interaction, is promising for the development of organofluorinated compounds and, therefore, will be the main objective of this project. These studies will be done by a theoretical research using the techniques of docking and molecular dynamics. (AU)