Open Access
π–π Noncovalent Interaction Involving 1,2,4- and 1,3,4-Oxadiazole Systems: The Combined Experimental, Theoretical, and Database Study
Тип публикации: Journal Article
Дата публикации: 2021-09-18
PubMed ID:
34577142
Organic Chemistry
Drug Discovery
Physical and Theoretical Chemistry
Pharmaceutical Science
Molecular Medicine
Analytical Chemistry
Chemistry (miscellaneous)
Краткое описание
A series of N-pyridyl ureas bearing 1,2,4- (1a, 2a, and 3a) and 1,3,4-oxadiazole moiety (1b, 2b, 3b) was prepared and characterized by HRMS, 1H and 13C NMR spectroscopy, as well as X-ray diffraction. The inspection of the crystal structures of (1–3)a,b and the Hirshfeld surface analysis made possible the recognition of the (oxadiazole)···(pyridine) and (oxadiazole)···(oxadiazole) interactions. The presence of these interactions was confirmed theoretically by DFT calculations, including NCI analysis for experimentally determined crystal structures as well as QTAIM analysis for optimized equilibrium structures. The preformed database survey allowed the verification of additional examples of relevant (oxadiazole)···π interactions both in Cambridge Structural Database and in Protein Data Bank, including the cocrystal of commercial anti-HIV drug Raltegravir.
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Baykov S. V. et al. π–π Noncovalent Interaction Involving 1,2,4- and 1,3,4-Oxadiazole Systems: The Combined Experimental, Theoretical, and Database Study // Molecules. 2021. Vol. 26. No. 18. p. 5672.
ГОСТ со всеми авторами (до 50)
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Baykov S. V., Mikherdov A., Novikov A. S., Geyl K. K., Tarasenko M. V., Gureev M. A., Boyarskiy V. P. π–π Noncovalent Interaction Involving 1,2,4- and 1,3,4-Oxadiazole Systems: The Combined Experimental, Theoretical, and Database Study // Molecules. 2021. Vol. 26. No. 18. p. 5672.
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TY - JOUR
DO - 10.3390/molecules26185672
UR - https://doi.org/10.3390/molecules26185672
TI - π–π Noncovalent Interaction Involving 1,2,4- and 1,3,4-Oxadiazole Systems: The Combined Experimental, Theoretical, and Database Study
T2 - Molecules
AU - Baykov, Sergey V
AU - Mikherdov, Alexander
AU - Novikov, Alexander S.
AU - Geyl, Kirill K
AU - Tarasenko, Marina V
AU - Gureev, Maxim A
AU - Boyarskiy, Vadim P
PY - 2021
DA - 2021/09/18
PB - MDPI
SP - 5672
IS - 18
VL - 26
PMID - 34577142
SN - 1420-3049
ER -
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@article{2021_Baykov,
author = {Sergey V Baykov and Alexander Mikherdov and Alexander S. Novikov and Kirill K Geyl and Marina V Tarasenko and Maxim A Gureev and Vadim P Boyarskiy},
title = {π–π Noncovalent Interaction Involving 1,2,4- and 1,3,4-Oxadiazole Systems: The Combined Experimental, Theoretical, and Database Study},
journal = {Molecules},
year = {2021},
volume = {26},
publisher = {MDPI},
month = {sep},
url = {https://doi.org/10.3390/molecules26185672},
number = {18},
pages = {5672},
doi = {10.3390/molecules26185672}
}
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MLA
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Baykov, Sergey V., et al. “π–π Noncovalent Interaction Involving 1,2,4- and 1,3,4-Oxadiazole Systems: The Combined Experimental, Theoretical, and Database Study.” Molecules, vol. 26, no. 18, Sep. 2021, p. 5672. https://doi.org/10.3390/molecules26185672.