X-ray crystal structure, UV-Vis and NMR spectroscopic, and molecular docking studies of pyribencarb isomers

초록

The crystal structures of the pyribencarb E and Z stereoisomers were determined using single-crystal X-ray crystallography. The isomers were confirmed a single data respectively by crystal analysis, LC-UVD mass spectrometry, and NMR spectroscopy. Pyribencarb E crystallizes in triclinic P - 1 and the Z isomer in monoclinic P2(1)/c, with the crystal structures showing comparable packing motifs. Moreover, molecular docking was carried out with cytochrome bc(1), revealing binding energies in the ranges of - 24.9 to - 17.6 and - 21.6 to - 14.7 kcal/mol for the E and Z isomers, respectively. Through a combined experimental and theoretical approach, this study contributes to our understanding of pesticides.

키워드