In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD
Аутори
Petrović, StefanArsić, Biljana
Zlatanović, Ivana
Milićević, Jelena S.
Glišić, Sanja
Mitić, Milan
Đurović-Pejčev, Rada
Stojanović, Gordana
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
In this study, we considered some pesticides as active substances within formulations for the protection of plant-based food in the Republic of Serbia in silico, because these pesticides have not often been investigated in this way previously, and in an analytical way, because there are not very many available fast, cheap, and easy methods for their determination in real agricultural samples. Seven pesticides were detected in selected agricultural products (tomatoes, cucumbers, peppers, and grapes) using the QuEChERS methodology and HPLC-DAD. Standard curves for the investigated pesticides (chlorantraniliprole, methomyl, metalaxyl, thiacloprid, acetamiprid, emamectin benzoate, and cymoxanil) show good linearity, with R2 values from 0.9785 to 0.9996. The HPLC-DAD method is fast, and these pesticides can be determined in real spiked samples in less than 15 min. We further characterized the pesticides we found in food based on physicochemical properties and molecular descriptors to predic...t the absorption, distribution, metabolism, elimination, and toxicity (ADMET) of the compounds. We summarized the data supporting their effects on humans using various computational tools to determine their potential adverse effects. The results of our prediction study show that all of the selected pesticides considered in this study have good oral bioavailability, and those with high toxicity, therefore, could be harmful to human health. Chlorantraniliprole was shown in a molecular docking study as a good starting point for a new Alzheimer’s disease drug candidate.
Кључне речи:
Homo sapiens / Mus musculus / agriculture / Alzheimer’s disease / EIIP / toxicityИзвор:
International Journal of Molecular Sciences, 2023, 24, 9, 8003-Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200017 (Универзитет у Београду, Институт за нуклеарне науке Винча, Београд-Винча) (RS-MESTD-inst-2020-200017)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200214 (Институт за пестициде и заштиту животне средине, Београд) (RS-MESTD-inst-2020-200214)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200124 (Универзитет у Нишу, Природно-математички факултет) (RS-MESTD-inst-2020-200124)
Институција/група
VinčaTY - JOUR AU - Petrović, Stefan AU - Arsić, Biljana AU - Zlatanović, Ivana AU - Milićević, Jelena S. AU - Glišić, Sanja AU - Mitić, Milan AU - Đurović-Pejčev, Rada AU - Stojanović, Gordana PY - 2023 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11025 AB - In this study, we considered some pesticides as active substances within formulations for the protection of plant-based food in the Republic of Serbia in silico, because these pesticides have not often been investigated in this way previously, and in an analytical way, because there are not very many available fast, cheap, and easy methods for their determination in real agricultural samples. Seven pesticides were detected in selected agricultural products (tomatoes, cucumbers, peppers, and grapes) using the QuEChERS methodology and HPLC-DAD. Standard curves for the investigated pesticides (chlorantraniliprole, methomyl, metalaxyl, thiacloprid, acetamiprid, emamectin benzoate, and cymoxanil) show good linearity, with R2 values from 0.9785 to 0.9996. The HPLC-DAD method is fast, and these pesticides can be determined in real spiked samples in less than 15 min. We further characterized the pesticides we found in food based on physicochemical properties and molecular descriptors to predict the absorption, distribution, metabolism, elimination, and toxicity (ADMET) of the compounds. We summarized the data supporting their effects on humans using various computational tools to determine their potential adverse effects. The results of our prediction study show that all of the selected pesticides considered in this study have good oral bioavailability, and those with high toxicity, therefore, could be harmful to human health. Chlorantraniliprole was shown in a molecular docking study as a good starting point for a new Alzheimer’s disease drug candidate. T2 - International Journal of Molecular Sciences T1 - In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD VL - 24 IS - 9 SP - 8003 DO - 10.3390/ijms24098003 ER -
@article{ author = "Petrović, Stefan and Arsić, Biljana and Zlatanović, Ivana and Milićević, Jelena S. and Glišić, Sanja and Mitić, Milan and Đurović-Pejčev, Rada and Stojanović, Gordana", year = "2023", abstract = "In this study, we considered some pesticides as active substances within formulations for the protection of plant-based food in the Republic of Serbia in silico, because these pesticides have not often been investigated in this way previously, and in an analytical way, because there are not very many available fast, cheap, and easy methods for their determination in real agricultural samples. Seven pesticides were detected in selected agricultural products (tomatoes, cucumbers, peppers, and grapes) using the QuEChERS methodology and HPLC-DAD. Standard curves for the investigated pesticides (chlorantraniliprole, methomyl, metalaxyl, thiacloprid, acetamiprid, emamectin benzoate, and cymoxanil) show good linearity, with R2 values from 0.9785 to 0.9996. The HPLC-DAD method is fast, and these pesticides can be determined in real spiked samples in less than 15 min. We further characterized the pesticides we found in food based on physicochemical properties and molecular descriptors to predict the absorption, distribution, metabolism, elimination, and toxicity (ADMET) of the compounds. We summarized the data supporting their effects on humans using various computational tools to determine their potential adverse effects. The results of our prediction study show that all of the selected pesticides considered in this study have good oral bioavailability, and those with high toxicity, therefore, could be harmful to human health. Chlorantraniliprole was shown in a molecular docking study as a good starting point for a new Alzheimer’s disease drug candidate.", journal = "International Journal of Molecular Sciences", title = "In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD", volume = "24", number = "9", pages = "8003", doi = "10.3390/ijms24098003" }
Petrović, S., Arsić, B., Zlatanović, I., Milićević, J. S., Glišić, S., Mitić, M., Đurović-Pejčev, R.,& Stojanović, G.. (2023). In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD. in International Journal of Molecular Sciences, 24(9), 8003. https://doi.org/10.3390/ijms24098003
Petrović S, Arsić B, Zlatanović I, Milićević JS, Glišić S, Mitić M, Đurović-Pejčev R, Stojanović G. In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD. in International Journal of Molecular Sciences. 2023;24(9):8003. doi:10.3390/ijms24098003 .
Petrović, Stefan, Arsić, Biljana, Zlatanović, Ivana, Milićević, Jelena S., Glišić, Sanja, Mitić, Milan, Đurović-Pejčev, Rada, Stojanović, Gordana, "In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD" in International Journal of Molecular Sciences, 24, no. 9 (2023):8003, https://doi.org/10.3390/ijms24098003 . .