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X-ray crystal structure, UV–Vis and NMR spectroscopic, and molecular docking studies of pyribencarb isomers
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- Authors
- Issue Date
- 2023-04-13
- Publisher
- Springer
- Citation
- Applied Biological Chemistry, 66(1):21
- 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 −14.7kcal/mol for the E and Z isomers, respectively. Through a combined experimental and theoretical approach, this study contributes to our understanding of pesticides.
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- ISSN
- 2468-0842
- Language
- English
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