[논문게재] X-ray crystal structure, UV–Vis and NMR spectroscopic, and molecular docking studies of pyribencarb isomers
작성자
bkcrop186
조회수
528
등록일
2023.12.18
수정일
2024.02.13
Park, E., Lee, J., Kim, J. H., & Moon, J. K. (2023). X-ray crystal structure, UV–Vis and NMR spectroscopic, and molecular docking studies of pyribencarb isomers. Applied Biological Chemistry, 66(1), 1-13.
Abstract
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 P21/c, with the crystal structures showing comparable packing motifs. Moreover, molecular docking was carried out with cytochrome bc1, 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.