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In the title compound, C(14)H(17)NO(5)S, the thia-zine ring adopts a half-chair conformation. The mol-ecule exhibits an intra-molecular O-H⋯O hydrogen bond, which forms a six-membered S(6) ring motif. The planes of the benzene and thia-zine rings are inclined at a dihedral angle of 15.30 (12)°.
Deoxyribonucleic acid (DNA) acts as the most important intracellular target for various drugs. Exploring the DNA binding interactions of small bioactive molecules offers a structural guideline for designing new drugs with higher clinical efficacy and enhanced selectivity. This study presents the facile synthesis of pyrazoline-derived compounds <b>(4a)-(4f)</b> by reacting substituted chalcones with hydrazine hydrate using formic acid. The structure elucidation of substituted pyrazoline compounds was carried out using <sup>1</sup>H-NMR, FT-IR and elemental analyses. While the crystal structures of two compounds <b>(4a)</b> and <b>(4b)</b> have been resolved by single-crystal X-ray diffraction (SC-XRD) analysis. Hirshfeld surface analysis also endorsed their greater molecular stability. Computational calculations at DFT/B3LYP/6-311++G(d,p) were executed to compare the structural properties (bond angle and bond length) and explore reactivity descriptors, frontier molecular orbitals (FMO), Mulliken atomic charges (MAC), molecular electrostatic potential (MEP) and electronic properties. All the compounds were evaluated for DNA binding interactions by UV-Vis spectrophotometric analysis. The results revealed that compounds <b>(4a)-(4f)</b> bind to DNA <i>via</i> non-covalent binding mode having binding constant values ranging from 1.22 × 10<sup>3</sup> to 6.81 × 10<sup>4</sup> M<sup>-1</sup>. The negative values of Gibbs free energy also proved the interaction of studied compounds with DNA as a spontaneous process. The findings of molecular docking simulations depicted that these studied compounds showed significant binding interactions with DNA and these results were consistent with experimental findings. Compound <b>(4b)</b> was concluded as the most potent compound of the series with the highest binding constant (4.95 × 10<sup>4</sup>) and strongest binding affinity (-8.48 kcal/mol).Communicated by Ramaswamy H. Sarma.
In the title compound, C(10)H(13)NO(3)S, prepared in a one-pot reaction, the mol-ecular conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond. The packing is consolidated by further N-H⋯O links. The H atoms of two of the methyl groups are disordered over two sets of sites with equal occupancies.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
The title Schiff base compound, C(22)H(24)IN(3)O(2), adopts an E configuration about the central C=N bond. The pyrazolone ring makes a dihedral angle of 49.68 (10)° with its attached phenyl ring. The phenolate plane makes dihedral angles of 16.78 (9) and 50.54 (9)°, respectively, with the pyrazolone ring and the terminal phenyl ring. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal structure, an inter-molecular C-H⋯O hydrogen bond is also observed.
ABSTRACT Photoinduced free radical polymerization of vinyl monomers by using semiconductor inorganic nanoparticles (NPs) is investigated. Zinc oxide and iron‐doped zinc oxide were used as photosensitive compounds to initiate the polymerization of acrylamide as a water‐soluble monomer in aqueous environment and methyl methacrylate as an oil‐soluble monomer in organic media under UV‐light irradiation. The method uses photochemically generated electrons and holes from the NPs to form initiating hydroxyl radicals in aqueous media, while tertiary amines and iodonium salt served as coinitiator in organic media. The initiation mechanism in organic media involves hydrogen abstraction or reduction processes via charge carriers, respectively. The kinetic of the polymerization in both environments was studied by means of a photo‐differential scanning calorimetry. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52 , 1500–1507