In Vitro and In Silico Analysis of Pesticide-Induced Peroxidase Inhibition in White Cabbage Root (Brassica oleracea var. capitata f. alba)

Pesticides pose significant environmental and health risks, making their effects on biological systems a critical concern. This study examined the inhibitory effects of three common pesticides-Pendimethalin, Bentazone, and Glyphosate-on peroxidase enzyme activity from white cabbage (Brassica oleracea var. capitata f. alba) roots under in vitro conditions. The purified enzyme exhibited optimal activity at pH 6.8, 50 degrees C, and 0.2 M ionic strength, with SDS-PAGE analysis confirming a molecular weight of similar to 66 kDa. Pendimethalin showed the strongest inhibition, with a Ki value of 0.740 +/- 0.069 mu M. In silico analyses, including homology modeling, molecular docking, and MM/GBSA calculations, were performed to investigate pesticide-enzyme interactions. A homology model was built using the 1SCH structure (56.08% sequence identity). Docking scores for Glyphosate, Bentazone, and Pendimethalin were -3.443, -4.834, and -5.323 kcal/mol, respectively, while MM/GBSA binding energies were -42.14, -26.43, and -8.21 kcal/mol, correlating with experimental data. These findings reveal the molecular basis of pesticide-induced peroxidase inhibition, emphasizing the need for strategies to mitigate their toxic effects on agricultural and environmental systems.

Journal

CHEMISTRYSELECT

Year

2025

Volume

10

Issue

27

ISSN

2365-6549

DOI

10.1002/slct.202500668

WoS UID

WOS:001530289300001