X-ray crystal structure, UV–Vis and NMR spectroscopic, and molecular docking studies of pyribencarb isomers
Abstrak
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 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. Graphical Abstract
Topik & Kata Kunci
Penulis (4)
Eunyoung Park
Jiho Lee
Jeong-Han Kim
Joon-Kwan Moon
Akses Cepat
- Tahun Terbit
- 2023
- Sumber Database
- DOAJ
- DOI
- 10.1186/s13765-023-00770-w
- Akses
- Open Access ✓