325822-27-3Relevant academic research and scientific papers
Syntheses of novel 2-oxo-1,2-dihydroquinoline derivatives: Molecular and crystal structures, spectroscopic characterizations, Hirshfeld surface analyses, molecular docking studies and density functional theory calculations
Baba, Yassir Filali,Boukir, Abdellatif,Chahdi, Fouad Ouazzani,Essassi, El Mokhtar,G?kce, Halil,H?kelek, Tuncer,Hayani, Sonia,Jasinski, Jerry P.,Kaur, Manpreet,Rodi, Youssef Kandri,Sebbar, Nada Kheira
, (2020)
Sixteen new quinoline derivatives (3–18) have been synthesized through cyclocondensation, nucleophilic substitution and alkylation reactions. All the obtained compounds have been characterized using 1H-, 13C and 19F NMR spectroscopic measurements. The molecular and crystal structures of four of these compounds (10, 11, 15 and 18) have also been further examined by single crystal X-ray crystallography. The predicted spectral data were also obtained and compared to the experimental results using density functional theory (DFT). in order to understand the non-bonding intermolecular interactions in solid phase crystal packing. The closest contacts between active atoms of the four studied molecules were identified through both 2D and 3D Hirshfeld surface analyses. The different structures of the four compounds are optimized and their both energies highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO), as well as their clouds are evaluated. The obtained experimental results are correlated to the calculated ones and showed great compatibility. Finally, molecular docking studies are performed to investigate the binding patterns of the title compounds with the Protein Data Bank (PDB: 1M17) inhibitor targets and showed good insights on the possible interactions using the Auto-Dock Vina program.
Scouting human A3 adenosine receptor antagonist binding mode using a molecular simplification approach: From triazoloquinoxaline to a pyrimidine skeleton as a key study
Morizzo, Erika,Capelli, Francesca,Lenzi, Ombretta,Catarzi, Daniela,Varano, Flavia,Filacchioni, Guido,Vincenzi, Fabrizio,Varani, Katia,Borea, Pier Andrea,Colotta, Vittoria,Moro, Stefano
, p. 6596 - 6606 (2008/09/16)
The concept of molecular simplification as a drug design strategy to shorten synthetic routes, while keeping or enhancing the biological activity of the lead drug, has been applied to design new classes of human A3 adenosine receptor (AR) antag
