Search

A new Cu(II) complex with the monodentate ligand 2,6-dimethylpyrimidin-4-(1 H)-one, [CuCl(C6H8N2O)2H2O]Cl.3H2O, was synthesized and characterized by single crystal X-ray diffraction, elemental analysis, and IR spectroscopy along with detailed theoretical studies based on density functional theory (DFT) at the B3LYP-D3(BJ)/Def2-SVP method. In the structural arrangement of the title compound, the different chemical entities are connected to each other via O–H....O, O–H...Cl, and N–H...O hydrogen bonds to form a three-dimensional network as revealed by the Hirshfeld intramolecular and surface analysis. Infrared spectroscopy analysis confirms the presence of a peak at 2344 cm− 1 which is assigned to N = C stretching vibrations while those at 1670 and 1622 cm− 1 respectively correspond to the C = C asymmetric stretching vibrations. The in-silico investigation of the anti-fibrotic potential of the title compound was carried out molecular docking with the 4FUX and 4FV3 receptors alongside PIRF which is a standard show that the title compound performed better in terms of H-bond interaction as well as binding affinity. Furthermore, the presence of 3 conventional H-bond interactions in the 4FUX-Complex interaction compared to 1 for the 4FV3-PIRF makes it very obvious that the bioactivity of this complex for fibrosis is greater than that of PIRF within the limits of available data as contained in this study. [ABSTRACT FROM AUTHOR]

A series of novel quinoxaline based bisspirooxindolo-pyrrolizidines were synthesized through 1,3-dipolar cycloaddition under ultrasonication with shorter reaction time and good yields. The compounds were well characterized by various spectroscopic methods and finally single crystal X-ray diffraction method (4c, 4d). DFT energy calculations confirm the regioselectivity due to enone umpolung effect. The in vitro anti-cancer activity of the synthesized compounds (4a–s) shows that the compounds 4g and 4q exhibited good anti-cancer activity with IC50 values14.51 ± 1.1 and 11.36 ± 0.23 µM against DU-145 prostate cancer cell line; and 16.78 ± 0.95 and 14.28 ± 0.64 µM against Hela cervical cancer cell lines when compared to the standard anti-cancer drug doxorubicin (1.75 ± 0.06 and 1.35 ± 0.09 µM). In silico molecular docking studies indicated that the synthesized compounds may serve as a potential lead for the further development of novel anti-cancer agents. [ABSTRACT FROM AUTHOR]

The 2D hybrid compound bis(2-amino-4-methoxy-6-methylpyrimidinium) bis(μ2-chloro)-tetrachloro-di-copper(II), (C6H10N3O)2Cu2Cl6, is successfully synthesized by slow solvent evaporation at room temperature. Structural properties have been investigated through single-crystal X-ray diffraction and reveal that the structure contains a centrosymmetric hexachlorodicuprate group where each Cu atom is coordinated to four Cl atoms in a slightly distorted square planar geometry. There are short contacts between neighboring [Cu2Cl6]2− dimer units. The crystalline building stability is ensured by N–H⋯Cl and C–H⋯O hydrogen bonding as well as weak C–H···π intermolecular interactions. From the infrared spectroscopy analysis, the functional groups were identified. Simultaneously, the electrical properties and Hirshfeld surface analyses were also elucidated. Furthermore, the molecular docking study of 2D hybrid compound bis(2-amino-4-methoxy-6-methylpyrimidinium) bis(2-chloro)-tetrachloro-di-copper(II) ligand with an HSP90/PDB: 5LRZ was performed by Autodock Vina. Additionally, drug-likeness and ADME properties and evaluations of the newly synthesized molecule were performed in detail. FT-IR was used to explore the modes of vibration of the different functional groups present in the studied compound. [ABSTRACT FROM AUTHOR]

The title compound, C6H15N2O+·C6H2N3O7-·H2O, was synthesized via slow evaporation of an aqueous solution of picric acid with the substituted morpholine base and crystallized with one cation (C6H15N2O)+, one anion (C6H2N3O7)- and a water molecule in the asymmetric unit. The morpholine ring in the cation adopts a chair conformation. The structure is stabilized by C--H...O, O--H...O, O--H...N and N--H...O hydrogen-bonding interactions and π-π stacking. The intermolecular interactions of the synthesized compound were quantified by Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

Slow evaporation, at ambient temperature, reaction has produced a novel polymeric mercury (II) hybrid, ethylpyrazinium-tridecachloro-mercurate(II) monohydrate (C6H9N2)[Hg6Cl13]·H2O. The atomic structure can be characterized as layers of [Hg6Cl13]– anions, water molecules, and nitrogen atoms linked by O–H...Cl hydrogen bonds, with the organic cations positioned among the inorganic layers and linked by N–H...O and C–H...Cl H-Bonds. Hydrogen bond strength and inter-contacts quantification were discussed using Hirshfeld surface analysis. It shows that 46.1% of the crystal structure's stability is due to hydrogen bonding interaction of type H...Cl/Cl...H. The SEM/EDX analyses were carried out. Through the use of infrared spectroscopy, the vibrational characteristics of the material were studied and the assignments were accomplished by help of DFT calculations. The electrical properties, such as HOMO and LUMO levels, have been described. Finally, TG–DTA analysis was used to investigate the thermal behavior. [ABSTRACT FROM AUTHOR]

A novel organic–inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (C10H15N2)2H3P3O10 has been obtained by low speed of evaporation of a mixture of an alcoholic solution of 1-phenylpiperazine and triphosphoric acid H5P3O10 at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N–H...O, O–H...O, and C-H...O hydrogen bonds, building up a three-dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surface analysis. In order to support the experimental results, a density functional theory (DFT) calculation was performed, using the Becke-3-parameter-Lee–Yang–Parr (B3LYP) function with LANL2DZ basis set, and the data indicate much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FTIR, NMR, UV–visible, and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed. [ABSTRACT FROM AUTHOR]

Intermolecular interactions have proved to play an important role in properties of SMMs such as quantum tunneling of magnetization (QTM), and they also reduce the rate of magnetic relaxation, as through the influence they have on QTM, they quicken the reverse of magnetization. In addition, they are considered as the generative cause of the exchange-biased phenomenon. Using the Hirshfeld analysis tools, all the intermolecular interactions of a molecule and its neighbors are revealed, and this leads to a systematic study of the observed interactions, which could probably be helpful in other studies, such as theoretical calculations. In addition, they could be helpful to design new systems because intermolecular interactions in SMMs have been proposed as a probable tool to monitor their properties. The observation of characteristic patterns on the Hirshfeld Surfaces (HS) decorated with different properties makes easier the recognition of possible structural pathways for the different types of interactions of a molecule with its surrounding. [ABSTRACT FROM AUTHOR]