Stability and computational analyses of selected pesticides in use in the Republic of Serbia Scientific paper
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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 efficient oral compounds, and that pendimethalin was a mutagenic compound. Glide scores ranged from –18.41 (pendimethalin) to –27.61 kJ mol-1 (famoxadone) in Mus musculus, and from –19.58 (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 gas chromatography–mass spectrometry (GC–MS, retention times of the studied pesticides ranged from 14.47 (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 modelling results, pyraclostrobin and famoxadone emerge as potential candidates for further investigation in the treatment of Alzheimer’s disease, taking care to increase their stability.
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Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
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Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja
Grant numbers 451-03-68/2022-14/200124 (B. Arsić, S. Petrović, J. Mrmošanin, I. Dimitrijević, S. Tošić, G. Stojanović), and 451-03-68/2022-14/200017 (S. Glišić, J. Milićević)
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