Structures and anti-inflammatory properties of 4-halogenated -mofebutazones
Journal of Molecular Structure, ISSN: 0022-2860, Vol: 1154, Page: 204-218
2018
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Article Description
The crystal structures of the 4-halogenated (hal: F, Cl, Br)-4-butyl-1-phenyl-1,3-pyrolidine-dione (mofebutazone) are determined, and compared with their solution structures. The racemic 4-halogenated mofebutazone approximants crystallize in a monoclinic space group with four molecules in the unit cell. The 4-hal-mofebutazone molecules reveal strong hydrogen bonding between the hydrogen atom located at the N-2 nitrogen atom and a carbonyl oxygen atom of an adjacent 4-hal-mofebutazone molecule. The hydrogen bond angle for 4-Br-mifebutazone N (2) H (1)⋯O (1) is 173(3) °, so that the hydrogen bond is essentially linear indicating an infinite chain hydrogen bond network. The 3d and 2d structures are stabilized by π-π and σ-π interactions, short intermolecular distances, and apolar forces between adjacently stacked phenyl rings. Small-angle-X-ray scattering (SAXS) experiments and osmometric measurements reveal the presence of dimers for the 4-hal-mofebutazone molecules. Molecular simulations indicate similar solution structure factors for the 4-hal-mofebutazones solutions, S(Q), and in the solid state. There is a strong indication that the [1,1,0], [1,0,0], and [1,0,0] periodicities of the 4-Br, 4-Cl and 4-F-mofebutazone in the crystalline solid state were also present in the solution phase. The biochemical and cellular activities of the different 4-hal-mofebutazones were monitored by the magnitude of their inhibition of the PGE 2 biosynthesis through the cyclo-oxygenase (COX-1) in macrophages, and on the inhibition of LTD 4 (5-lipoxygenase) in polymorphonuclear leukocytes.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0022286017313479; http://dx.doi.org/10.1016/j.molstruc.2017.10.016; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85032017177&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0022286017313479; https://dul.usage.elsevier.com/doi/; https://api.elsevier.com/content/article/PII:S0022286017313479?httpAccept=text/xml; https://api.elsevier.com/content/article/PII:S0022286017313479?httpAccept=text/plain; https://dx.doi.org/10.1016/j.molstruc.2017.10.016
Elsevier BV
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