TY  - 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 . .