Cargando…

Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4H-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies

[Image: see text] A selective triazole-based COX-2 inhibitor, 4-(4-chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4H-1,2,4-triazole, C(19)H(13)ClFN(3)S(2), has been synthesized, and its crystal structure was determined at 150 K. Single-crystal X-ray diffraction analysis revealed that t...

Descripción completa

Detalles Bibliográficos
Autores principales:	Al-Wahaibi, Lamya H., Rahul, Bavanandan, Mohamed, Ahmed A. B., Abdelbaky, Mohammed S. M., Garcia-Granda, Santiago, El-Emam, Ali A., Percino, M. Judith, Thamotharan, Subbiah
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7970574/ https://www.ncbi.nlm.nih.gov/pubmed/33748613 http://dx.doi.org/10.1021/acsomega.0c06287

Ejemplares similares

Structural Insights of Three 2,4-Disubstituted Dihydropyrimidine-5-carbonitriles as Potential Dihydrofolate Reductase Inhibitors
por: Al-Wahaibi, Lamya H., et al.
Publicado: (2021)

Structural and Energetic Properties of Weak Noncovalent Interactions in Two Closely Related 3,6-Disubstituted-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Derivatives: In Vitro Cyclooxygenase Activity, Crystallography, and Computational Investigations
por: Al-Wahaibi, Lamya H., et al.
Publicado: (2022)

Crystal structure, Hirshfeld surface analysis and DFT studies of 5-(adamantan-1-yl)-3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole, a potential 11β-HSD1 inhibitor
por: Al-Wahaibi, Lamya H., et al.
Publicado: (2019)

Supramolecular Self-Assembly Mediated by Multiple Hydrogen Bonds and the Importance of C–S···N Chalcogen Bonds in N′-(Adamantan-2-ylidene)hydrazide Derivatives
por: Al-Wahaibi, Lamya H., et al.
Publicado: (2022)

A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione-N-Mannich derivatives: in vitro bioactivity and molecular docking
por: Al-Wahaibi, Lamya H., et al.
Publicado: (2023)

Crystal structure of 3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione
por: Al-Alshaikh, Monirah A., et al.
Publicado: (2016)

Crystal structures and Hirshfeld surface analysis of 2-(adamantan-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole and 2-(adamantan-1-yl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
por: Al-Wahaibi, Lamya H., et al.
Publicado: (2019)

Bis(4-fluorobenzyl)bis(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiodiazole-2-thiolato)tin(IV)
por: Li, Lei, et al.
Publicado: (2011)

2-Benzylsulfanyl-4-[(4-methylphenyl)sulfanyl]-6-pentylpyrimidine-5-carbonitrile
por: El-Emam, Ali A., et al.
Publicado: (2012)

Bis(4-fluorobenzyl-κC)bis(3-methylsulfanyl-1,2,4-thiadiazole-5-thiolato-κ(2) N (4),S (5))tin(IV)
por: Deng, Ai-Xia, et al.
Publicado: (2011)

Quantitative assessment of the nature of noncovalent interactions in N-substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysis
por: El-Emam, Ali A., et al.
Publicado: (2020)

3-(Adamantan-1-yl)-4-ethyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione
por: El-Emam, Ali A., et al.
Publicado: (2012)

Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study
por: Al-Wahaibi, Lamya H., et al.
Publicado: (2020)

(Z)-2-Sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
por: Asiri, Abdullah M., et al.
Publicado: (2011)

Crystal structures of 4-phenylpiperazin-1-ium 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide and 4-phenylpiperazin-1-ium 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide
por: Al-Alshaikh, Monirah A., et al.
Publicado: (2015)

Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole N-Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, In Silico 11β-HSD1 Molecular Docking and ADMET Prediction
por: Al-Wahaibi, Lamya H., et al.
Publicado: (2022)

5-(Adamantan-1-yl)-3-[(2-methoxyethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole
por: El-Emam, Ali A., et al.
Publicado: (2012)

2-{[5-(Adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine
por: El-Emam, Ali A., et al.
Publicado: (2012)

6-(4-Bromophenyl)-2-(4-fluorobenzyl)imidazo[2,1-b][1,3,4]thiadiazole
por: Banu, Afshan, et al.
Publicado: (2011)

5-(Adamantan-1-yl)-3-[(4-benzylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3H)-thione
por: El-Emam, Ali A., et al.
Publicado: (2012)

4-Benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
por: Al-Shehri, Mona M., et al.
Publicado: (2013)

4-[(4-Methylphenyl)sulfanyl]butan-2-one
por: Novaković, Sladjana B., et al.
Publicado: (2013)

Crystal structure of ethyl 6-methyl-2-sulfanylidene-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
por: Suresh, M., et al.
Publicado: (2015)

2-Chloro-1-[4-(2-fluorobenzyl)piperazin-1-yl]ethanone
por: Zhang, Cunlong, et al.
Publicado: (2011)

1-(4-Fluorobenzyl)-2-(pyridin-2-yl)-1H-benzimidazole
por: Çelik, Ömer, et al.
Publicado: (2014)

catena-Poly[[tris(4-fluorobenzyl)tin(IV)]{μ-[(N,N-diisopropylcarbamothioyl)sulfanyl]acetato-κ(2) O:O′}]
por: Keng, Thy Chun, et al.
Publicado: (2010)

6-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
por: Al-Deeb, Omar A., et al.
Publicado: (2012)

Ethyl 2-{[4-(pyridin-4-yl)pyrimidin-2-yl]sulfanyl}acetate
por: Wang, Chuan-Hu
Publicado: (2011)

GO Nanosheets: Promising Nano Carrier for the S29, 1-(2-Chloro-2-(4-chlorophenyl-ethyl)-N-(4-fluorobenzyl)-1H-pyrazolo[3,4-d] pyrimidin-4-amine, Therapeutic Agent in Neuroblastoma
por: Mardente, Stefania, et al.
Publicado: (2020)

Chiral Chalcogen Bond Donors Based on the 4,4′-Bipyridine Scaffold
por: Weiss, Robin, et al.
Publicado: (2019)

Neurochemical Effects of 4-(2Chloro-4-Fluorobenzyl)-3-(2-Thienyl)-1,2,4-Oxadiazol-5(4H)-One in the Pentylenetetrazole (PTZ)-Induced Epileptic Seizure Zebrafish Model
por: Kim, Seong Soon, et al.
Publicado: (2021)

Unorthodox branching ratios of the psi'''(4.414) as radial excitation of charmonium
por: Caichian, M, et al.
Publicado: (1978)

Color properties and non-covalent interactions in hydrated (Z)-4-(1-cyano-2-(2,4,5-trimethoxyphenyl)-vinyl)pyridin-1-ium chloride salt: Insights from experimental and theoretical studies
por: Pérez-Gutiérrez, Enrique, et al.
Publicado: (2023)

Ethyl 3-bromo-4-cyano-5-[(2-ethoxy-2-oxoethyl)sulfanyl]thiophene-2-carboxylate
por: Li, Xiuping, et al.
Publicado: (2013)

2-[(4-Chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)pyrimidine-5-carbonitrile
por: El-Emam, Ali A., et al.
Publicado: (2012)

Crystal structures of N-(4-chlorophenyl)-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide and N-(3-chlorophenyl)-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide
por: Subasri, S., et al.
Publicado: (2017)

(2,2′-Bipyridine-κ(2) N,N′)dichloridobis(4-fluorobenzyl)tin(IV)
por: Keng, Thy Chun, et al.
Publicado: (2011)

Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis
por: Udayakumar, Mani, et al.
Publicado: (2019)

N (6)-(4-Fluorobenzyl)-3-nitropyridine-2,6-diamine
por: Ge, Ji-long, et al.
Publicado: (2011)

2-Benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile
por: El-Emam, Ali A., et al.
Publicado: (2011)

Cannot write session to /tmp/vufind_sessions/sess_8kdb0a7rjkc80qqiq1kr4jk41j