Monomer spectroscopic analysis and dimer interaction energies on N-(4-methoxybenzoyl)-2-methylbenzenesulfonamide by experimental and theoretical approaches

Complexation Energies and Electronic-Structural Properties of Adamantane Derivatives: A DFT Study

“…Noncovalent interactions (van der walls and steric interactions) are weak physical interactions and lower than hydrogen bonds. The relationship between the binding ability and interaction energy has been highlighted in earlier study [38]. The interaction energy was -19.815 kcal/mole as a lower level by the M06-2X of density functional than the B3LYP functional for a dimer linked with strong C-H … O interaction and N-H … O hydrogen bonds in this study [38].…”

“…The relationship between the binding ability and interaction energy has been highlighted in earlier study [38]. The interaction energy was -19.815 kcal/mole as a lower level by the M06-2X of density functional than the B3LYP functional for a dimer linked with strong C-H … O interaction and N-H … O hydrogen bonds in this study [38]. In a similar study on the intermolecular interactions in aromatic amino acid residues, the binding energies have been computed at -5.8 and -6.6 kcal/mole by second-order Møller-Plesset perturbation (MP2) theory and the molecular mechanics modeling for para-cresol dimer, respectively [39].…”

Porous Zr6L3 Metallocage with Synergetic Binding Centers for CO2

“…In UMC-1, the oxygen atoms in the sulfonyl groups interact closely with hydrogen and carbon atoms in both the linkers of other metallocages and the Cp rings in the clusters (Figure S2). These types of interactions of sulfonyl groups in hydrophobic environments, such as C···OS and C–H···OS, have been observed and they stabilize the crystal structures of protein systems and biomolecule crystals. , Notably, UMC-1 remained stable in aqueous solution (pH = 7) and acidic aqueous HCl solution (pH = 1) after exposure for 24 h (Figure S3). To rationalize the effect of the −SO 2 – functional group on the robustness of UMC-1, we synthesized a similar metallocage, {[Cp 3 Zr 3 μ 3 -O­(μ 2 -OH) 3 ] 2 (MDB) 3 }·Cl 2 (UMC-2), featuring 4,4′-methylenedibenzoic acid (H 2 MDB), a methylene-functionalized linker (Figure S4).…”

1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl) ethanone in Heterocyclic Synthesis: Synthesis, Molecular Docking and Anti-Human Liver Cancer Evaluation of Novel Sulfonamides Incorporating Thiazole, Imidazo[1,2-a]pyridine, Imidazo[2,1-c] [1,2,4]triazole, Imidazo[2,1-b]thiazole, 1,3,4-Thiadiazine and 1,4-Thiazine Moieties

“…Sulfonamides have been demonstrated to possess antibacterial [1]- [3], antifungal [4], insulin-releasing [5] [6], carbonic anhydrase inhibitory [7]- [9], hypoglycemic [10], anesthetic [11], anti-inflammatory [12] [13], andanticarcinogenic [14] [15] activities. Liver cancer (hepatocellular carcinoma) remains one of the most important health problems in the world because it is the third foremost cause of cancer-related deaths worldwide [16].…”