Stability and computational analyses of selected pesticides in use in the Republic of Serbia

Abstract

Pesticides commonly used in the Republic of Serbia (tebuconazole, pendimethalin, pyraclostrobin, propiconazole, and famoxadone) have high stability, so their potential toxicity to humans needs to be investigated. These pesticides are in use in the Republic of Serbia in various formulations. Their toxicity and interactions with acetylcholinesterase were thoroughly investigated in this study using computational tools. The ADMET (Adsorption, Distribution, Metabolism, Excretion, Toxicity) study showed that all of them are good oral compounds, and that pendimethalin was a mutagenic compound. Glide scores ranged from -18.41 kJ mol-1 (pendimethalin) to -27.61 kJ mol-1 (famoxadone) in Mus musculus, and from -19.58 kJ mol-1 (pendimethalin) to -24.31 kJ mol-1 (propiconazole) in Homo sapiens. In addition, the experimental stability of the pesticides solutions in methanol was studied using the fast GC-MS (retention times of the studied pesticides ranged from 14.47 min (pendimethalin) to 22 min (famoxadone)). They showed good stability over time, apart from pyraclostrobin which decomposed mainly into its des-methoxy derivative after 20 months. Based on the promising modeling results, pyraclostrobin and famoxadone emerge as potential candidates for further investigation in the treatment of Alzheimer's disease, taking care to increase their stability.