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1.
Acta Crystallogr Sect E Struct Rep Online ; 70(Pt 1): o78-9, 2014 Jan 01.
Artigo em Inglês | MEDLINE | ID: mdl-24527010

RESUMO

In the title compound, C17H24N2O5S2, the indole ring system is nearly planar [maximum deviation = 0.032 (1) Å] and the cyclo-hexene ring has a half-chair conformation. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into a chain running along the b-axis direction. Weak C-H⋯O hydrogen bonds and weak C-H⋯π inter-actions are observed between the chains.

2.
Bioorg Chem ; 52: 8-15, 2014 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-24270352

RESUMO

Cyclooxygenase-2 (COX-2) is one of the important targets for treatment of inflammation related diseases. In the literature, most of drug candidates are first synthesized and then their COX-2 inhibitory activities are tested by in vitro and in vivo experiments. However, synthesis of dozens of drug analogues without any interpretations on their inhibitory activity can result in loss of time and chemicals. Therefore, synthetic drug designs with molecular modeling are of importance to synthesize selective drug candidates against inflammatory diseases. The synthesis of the novel ibuprofen derivatives through their in silico and in vitro COX-2 inhibitory activities were investigated in the present study. Starting from ibuprofen, ibuprofen amide and ibuprofen acyl hydrazone derivatives were synthesized. According to the results of the in silico molecular docking and in vitro enzyme inhibition studies, the synthesized novel ibuprofen derivatives have selective COX-2 inhibition, and molecule 3a and 3c were showed higher inhibition compared to ibuprofen. In conclusion, the newly synthesized ibuprofen derivatives can be used in model in vivo studies.


Assuntos
Inibidores de Ciclo-Oxigenase 2/química , Inibidores de Ciclo-Oxigenase 2/farmacologia , Ibuprofeno/química , Sequência de Aminoácidos , Simulação por Computador , Ciclo-Oxigenase 1/química , Ciclo-Oxigenase 2/química , Ciclo-Oxigenase 2/metabolismo , Inibidores de Ciclo-Oxigenase 2/síntese química , Avaliação Pré-Clínica de Medicamentos/métodos , Ibuprofeno/análogos & derivados , Modelos Moleculares , Simulação de Acoplamento Molecular , Dados de Sequência Molecular
3.
Acta Crystallogr Sect E Struct Rep Online ; 69(Pt 12): o1797-8, 2013 Nov 20.
Artigo em Inglês | MEDLINE | ID: mdl-24454234

RESUMO

In the title compound, C29H32N2O5S2, the indole ring system is nearly planar, with a maximum deviation of 0.013 (2) Å, and the cyclo-hexenone ring has an envelope conformation with the methine C atom as the flap. The two methyl-benzene rings are approximately perpendicular to each other, making a dihedral angle of 89.09 (8)°. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into a chain running along the a-axis direction, and weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions are observed between the chains.

4.
Artigo em Inglês | MEDLINE | ID: mdl-22343077

RESUMO

In this work, the use of electrospun nanofibrous materials as highly responsive fluorescence quenching-based copper sensitive chemosensor is reported. Poly(methyl methacrylate) and ethyl cellulose were used as polymeric support materials. Sensing slides were fabricated by electrospinning technique. Copper sensors based on the change in the fluorescence signal intensity of fluoroionophore; N'-3-(4-(dimethylamino phenly)allylidene)isonicotinohydrazide. The sensor slides exhibited high sensitivities due to the high surface area of the nanofibrous membrane structures. The preliminary results of Stern-Volmer analysis show that the sensitivities of electrospun nanofibrous membranes to detect Cu(II) ions are 6-20-fold higher than those of the continuous thin films. By this way we obtained linear calibration plots for Cu(II) ions in the concentration range of 10(-12)-10(-5)M. The response times of the sensing slides were less than 1 min. Stability of the employed ionophore in the matrix materials was excellent and when stored in the ambient air of the laboratory there was no significant drift in signal intensity after 6 months. Our stability tests are still in progress.


Assuntos
Celulose/análogos & derivados , Corantes/química , Cobre/química , Técnicas Eletroquímicas , Corantes Fluorescentes/química , Nanofibras/química , Polimetil Metacrilato/química , Celulose/química , Ionóforos
5.
Acta Crystallogr Sect E Struct Rep Online ; 67(Pt 6): o1470-1, 2011 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-21754841

RESUMO

In the title compound, C(15)H(15)NO(3), the carbazole skeleton includes an eth-oxy-carbonyl group at the 3-position. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 0.89 (4)°. The cyclo-hexenone ring has an envelope conformation. In the crystal, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three dimensional network. A weak C-H⋯π inter-action is also observed.

6.
Acta Crystallogr Sect E Struct Rep Online ; 65(Pt 7): o1702-3, 2009 Jun 27.
Artigo em Inglês | MEDLINE | ID: mdl-21582955

RESUMO

The title compound, C(15)H(15)NO(3), contains a carbazole skeleton with an ethoxy-carbonyl group at the 3 position. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 1.95 (8)°. The cyclo-hexenone ring has an envelope conformation. In the crystal structure, pairs of strong N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers with R(2) (2)(10) ring motifs. π-π contacts between parallel pyrrole rings [centroid-centroid distance = 3.776 (2) Å] may further stabilize the structure. A weak C-H⋯π inter-action is also observed.

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