Análise do modo de ação biocida de compostos organoestânicos: ensaios a partir de modelos teóricos e experimentais

Abstract

The high frequency of contamination by pesticides suggests the need for more active and selective agrochemicals. Organotin compounds are the fungicides class, which are also potents inhibitors of the F1FO-ATP Synthase. That is a key enzyme, because the ATP production is one of the major chemical reactions in living organisms. Thus ATP Synthase is regarded as a prime target for organotin compounds. In this line, molecular modeling studies and DFT calculations were performed in order to understand the molecular behavior of those compounds in solution. In addition, we investigated the reaction mechanism on-line by ESI-MS analyses of the diphenyltin dichloride. Our findings indicate that an unstable key-intermediate generated in situ might take place in the reaction with ATP Synthase.