Explore the vast range of titles available.

The acetophenone-based 3,4-dihydropyrimidine-2(1H)-thione was synthesized by the reaction of 4-methylpent-3-en-2-one (1), 4-acetyl aniline (2) and potassium thiocyanate. The spectroscopic analysis including: FTIR, 1H-NMR, and single crystal analysis proved the structure of synthesized compound (4), with the six-membered nonplanar ring in envelope conformation. In crystal structure, the intermolecular N–H ⋯ S and C–H ⋯ O hydrogen bonds link the molecule in a two-dimensional manner which is parallel to (010) the plane enclosing R22 (8) and R22 (10) ring motifs. After that, the Hirshfeld surfaces and their related two-dimensional fingerprint plots were used for thorough investigation of intermolecular interactions. According to Hirshfeld surface analysis, the most substantial contributions to the crystal packing are from H ⋯ H (59.5%), H ⋯ S/S ⋯ H (16.1%), and H ⋯ C/C ⋯ H (13.1%) interactions. The electronic properties and stability of the compound were investigated through density functional theory (DFT) studies using B3LYP functional and 6-31G* as a basis set. The compound 4 displayed the high chemical reactivity with chemical softness of 2.48. In comparison to the already reported known tyrosinase inhibitor, the newly synthesized derivatives exhibited almost seven-fold better inhibition of tyrosinase (IC50 = 1.97 μM), which was further supported by molecular docking studies. The compound 4 inside the active pocket of ribonucleotide reductase (RNR) exhibited a binding energy of −19.68 kJ/mol, and with mammalian deoxy ribonucleic acid (DNA) it acts as an effective DNA groove binder with a binding energy of −21.32 kJ/mol. The results suggested further exploration of this compound at molecular level to synthesize more potential leads for the treatment of cancer.

The crystal structures of rod-like molecules with nitro-biphenyl or nitro-phenyl end groups and attached n-alkyl units with terminal acid or ester groups are determined by single crystal analysis and their arrangements are compared. The molecules are linked by head-to-tail arrangements and form strings. They point in a single or two different directions and are placed side by side to create the crystal structure. Some of the space groups of the structures can only be determined by a statistical routine because strongly disordered structures prevent the use of extinction methods, since many extinction violations occur for monoclinic and orthorhombic unit cells. An agreement between experimental and calculated X-ray reflection intensities serves as proof of the correctness of the method as well as a test of the existence of an inversion center. The single crystals are grown in solution with ethanol, isopropanol, DMAc, and toluene as solvents. Cocrystals are formed in DMAc solutions by the dissolved acid compounds. The two-molecule asymmetric unit of the acid compound is reduced to a one-molecule asymmetric unit with one DMAc included which forms a hydrogen bond with the acid group of the biphenyl molecule. These changes alter the hydrogen bonding scheme along a string. Some structural similarities as the head-to-tail arrangement in the strings are maintained between the terminal acid and ester compounds despite disordered ester groups in the compounds and the ester molecules themselves at ambient temperature.

The purpose of the current study was to analyze and validate the existing gap in knowledge, by conducting a differential expression analysis and validation of NEK6, NEK7, and NEK9 in breast, cervical, and glioblastoma cancer and targeting these proteins through development of novel site specific inhibitor with favorable pharmacokinetic and safety profile, using open-source databases. The analysis revealed that the targeted kinases were overexpressed in all three types of cancer. Their expression was significantly linked to overall survival rates, which suggests that they play a major role in the development and progression of these cancers. After, having the prognostic importance of These findings provided a rationale for synthesizing novel compound i.e., dimethyl 2,2’-((methylenebis(2-(2 H -benzo[d][1,2,3]triazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)-6,1phenylene))bis(oxy))diacetate (TAJ4)), capable of effectively targeting these proteins using in-vitro cytotoxicity assays and comprehensive computational approaches. Then the inhibitory potential of TAJ4 was evaluated against cell lines of the respective cancers (HeLa cells, MCF-7 cells, and Vero cells). The growth inhibitory values (GI 50 ) suggested that TAJ4 exhibited strong inhibitory potential towards MCF-7 cells (GI 50  = 3.18 ± 0.11 µM) in comparison to the HeLa cell line (GI 50  = 8.12 ± 0.43 µM), surpassing that of standard drugs. Furthermore, in-silico investigations, including density functional theory (DFT) calculations and molecular docking studies, revealed a substantial reactivity profile of TAJ4, with promising molecular interactions against NEK7, NEK9, TP53, NF-KAPPA-B, and caspase-3 proteins. Further investigation using in-vitro and in-vivo approaches is recommended to fully establish the therapeutic efficacy and safety profile of TAJ4.

The reactivity of the bis(acyl)phosphide ion [P(COR)2]− (BAP−, R=Ph, Mes) with silicon halides SiX4 (X=Cl, Br) and pnictogen chlorides ECl3 (E=As, Sb and Bi) was investigated. The reaction with SiX4 leads to the hexacoordinate silanes SiX2(BAP)2 in which BAP− is coordinated in the chelating κ2‐O,O′ mode, analogously to acac−. Unexpectedly, the coordination behaviour of BAP− differs from the one of acac− in the interpnictogen compounds E(BAP)3 (E=As, Sb) in which the formation of E−P bonds is favoured over κ2‐O,O′ chelation via the oxygen centres. Finally, the reaction of BiCl3 with three equivalents of Na(BAP) leads to the formation of red, crystalline Bi2(BAP)4, an air stable dibismuthine, as product of a redox reaction. The coordination behaviour of the bis(acyl)phosphide ion (BAP−) with group 14 and 15 elements was investigated. Differently than its lighter analogue, acetylacetonate (acac−), BAP− coordinates either in a chelating manner via the oxygen atoms or via the phosphorus atom thus leading to the formation of the interpnictogen bonds P−As, P−Sb and P−Bi.

The regiospecific S-benzylation/allylation of two 4-aryl-5-indolyl-1,2,4-triazole-3-thione precursors was carried out using Et3N as a base. Allyl group migration from exocyclic sulfur to the triazole nitrogen (N3) was successfully achieved in a short time via thermal fusion without the need for any catalyst. The allylation of indole nitrogen, along with exocyclic sulfur or triazole nitrogen (N3), was carried out using K2CO3 as stronger base. S,N-Diallylated products were converted to N,N-diallylated analogues using a simple fusion approach. Structural analyses of the two newly synthesized hybrids 2b and 5b investigated via the X-ray diffraction of a single crystal combined with Hirshfeld calculations. The compound 5b was crystallized in a monoclinic crystal system and the P21/c space group, whereas in compound 2b, the crystal system comprises the less symmetric triclinic and P − 1 space group. The asymmetric unit contains one and two molecules of 5b and 2b, respectively, while the unit cell contains four molecules in both cases. Hirshfeld analysis was performed in both systems to analyze the non-covalent interactions that control molecular packing. For 5b, C…H, N…H, S…H, Cl…N and H…H interactions are the most significant. Their percentages are 23.7, 8.8, 4.5, 1.2 and 48.2, respectively. In the case of 2b, the Cl…C, S…N, C…H, H…H and N…H interactions have the upper hand in molecular packing. In one unit, the percentages of these contacts are 2.3, 0.9, 26.8, 38.7 and 9.3%, while in the other unit, the corresponding values are 4.4, 1.3, 22.1, 43.6 and 9.0%, respectively.

Two new luminescent metal-organic frameworks (MOFs), namely [Cd4(TFBA)3(H2O)4]n (CdMOF-1) and [Cd(TFBA) (bipy)]n (CdMOF-2) (H3TFBA = tris(3′-F-4′-carboxybiphenyl)amine, 4,4′-bipy = 4,4’-bipyridine), have been prepared and successfully constructed via solvothermal conditions. Single-crystal structure analysis reveals that CdMOF-1 are two-dimensional network containing [Cd4O26] units. CdMOF-2 shows a non-interpenetration 3D microporous structure with a hexagon pore of 24.6 × 25.9 Å. Notably, CdMOF-2 exhibits turn off fluorescence behavior towards picric acid (TNP) and 4-Nitrophenol (PNP) with a limit of detection (LOD) value of 9.2 × 10−6 M and 1.81 × 10−5 M, respectively. Furthermore, CdMOF-2 shows obvious turn-on luminescence responses toward acetylacetone (Acac) with luminescence red-shift and a detection limit of 19.40 ppm. Additionally, the possible quenching or enhancing mechanism during the sensing process were evaluated by PXRD, UV-vis, and luminescence decay lifetime.

Ultrasound-based synthesis at room temperature produces valuable compounds greener and safer than most other methods. This study presents the sonochemical fabrication and characterization of a pyridine-based halogenated hydrazone, (E)-2-((6-chloropyridin-2-yl)oxy)-N′-(2-hydroxybenzylidene) acetohydrazide (HBPAH). The NMR spectroscopic technique was used to determine the structure, while SC-XRD confirmed its crystalline nature. Our structural studies revealed that strong, inter-molecular attractive forces stabilize this crystalline organic compound. Moreover, the compound was optimized at the B3LYP/6-311G(d,p) level using the Crystallographic Information File (CIF). Natural bonding orbital (NBO) and natural population analysis (NPA) were performed at the same level using optimized geometry. Time-dependent density functional theory (DFT) was performed at the B3LYP/6-311G (d,p) method to calculate the frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP). The global reactivity descriptors were determined using HOMO and LUMO energy gaps. Theoretical calculations based on the Quantum Theory of Atoms in Molecules (QT-AIM) and Hirshfeld analyses identified the non-covalent and covalent interactions of the HBPAH compound. Consequently, QT-AIM and Hirshfeld analyses agree with experimental results.

Two pharmaceutical salts of paliperidone, namely, paliperidone benzoate (PLPT·BA) and paliperidone salicylate (PLPT·SA), were successfully synthesized using benzoic acid (BA) and salicylic acid (SA) as starting materials through a solvent evaporation method. Our study rectified the misidentification of PLPT·BA as a co-crystal in previous research by providing single-crystal structure data and further analysis. The salts’ structures were confirmed through ΔpKa calculations, single-crystal x-ray diffraction (SCXRD) analysis, powder x-ray diffraction (PXRD), and infrared (IR) spectroscopy, while their solubility was also evaluated. Moreover, significant enhancements in thermal stability were observed for both PLPT·BA and PLPT·SA, with increases of 39 K and 32 K, respectively, in their decomposition temperatures compared to pure PLPT. Additionally, intramolecular charge-assisted hydrogen bonds (N + –H···O) were found in both salts, which crystallized in the monoclinic system with the P 1 ¯ P-1 (2) space group. Furthermore, solubility and dissolution rate experiments indicated slight improvements in their solubility and dissolution rate compared to PLPT. This pioneering research provides crucial data on the single-crystal structures and thermal properties of PLPT·BA and PLPT·SA, laying a foundation for further investigations into their potential applications in drug formulations and pharmacology and optimizing drug formulations for enhanced clinical efficacy.

AbstractThe conditions required for the formation of double sodium–copper(II) paratungstate B Na2Cu4[W12O40(OH)2]·22H2O (1) and mixed copper(II) paratungstate B–hydroxide Cu5[W12O40(OH)2]·2Cu(OH)2·30H2O (2) in Cu(NO3)2 – Na2WO4 – HNO3 – H2O solution acidified up to Z = ν(H+)/ν(WO42–) = 1.29 are determined. The synthesized salts 1 and 2 are examined using chemical analysis, X-ray single crystal analysis, and FTIR spectroscopy. The X-ray single crystal data obtained for compound 1: triclinic, \\(P1\\), a = 11.155(4) Å, b = 12.448(4) Å, c = 21.979(6) Å, α = 105.30(3)00B0, β = 91.99(3)00B0, γ = 112.51(3)00B0, V = 2687.8(16) Å3 at T = 293 K, Z = 2, dcalc = 4.419 g/cm3. The crystal data for 2: triclinic, \\(P1\\), a = 10.588(4) Å, b = 12.830(4) Å, c = 12.852(4) Å, α = 95.86(3)00B0, β = 113.65(3)00B0, γ = 91.76(3)00B0, V = 1586.0(10) Å3 at T = 293 K, Z = 1, dcalc = 4.119 g/cm3. In structure 1, Na atoms form distorted octahedra having common vertices with two [W12O40(OH)2]10– anions, and there are three types of coordination polyhedra of Cu atoms: distorted tetragonal bipyramids, trigonal bipyramids, and centrosymmetric rhombic bipyramids. In structure 2, the Cu1, Cu2, and Cu5 atoms are located in the centers of symmetry; their coordination polyhedra are rhombic bipyramids. The anions [W12O40(OH)2]10– are connected by pairs of tetragonal pyramids Cu3O5 and Cu4O5 having a common edge of their bases, and their vertices are oriented in opposite directions with respect to the base plane, similarly to the structure of Cu(OH)2.

The computational simulations for electronic properties of cadmium (Cd) coordinated L-alanine NDI ligand (H2-l-ala NDI) based complex are the focus of this research. For the first time, the Cd-NDI complex (monomer) has been produced using water as the solvent; this is a new approach to synthesizing the Cd-NDI complex that has not been reported yet. Along with crystallography and Hirsch field analysis, CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets were used, and in-depth characterisation of the Cd-NDI complex by following DFT and TD-DFT hypothetical simulations. Hyperpolarizabilities, frontier molecular orbitals (FMOs), the density of states (DOS), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP), electron-hole analysis (EHA), and electrical conductivity (σ) have all been studied regarding the Cd-NDI complex. The vibrational frequencies and types of interaction are studied using infrared (IR) and non-covalent interaction (NCI) analysis with iso-surface. In comparison to the Cd-NDI complex with 2.61, 2.42 eV Eg (using CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets, respectively) and 376 nm λmax, (in case of B3LYP/LANL2MB λmax is higher), H2-l-ala NDI have 3.387 eV Eg and 375 nm λmax, metal-ligand coordination in complex dramatically altered charge transfer properties, such as narrowing band gap (Eg). Based on the electronic properties analysis of Cd-NDI complex, it is predicted that the Cd-NDI complex will have a spectacular (nonlinear optical) NLO response. The Cd-NDI complex is discovered to be advantageous for the creation of future nanoscale devices due to the harmony between the Cd metal and H2-l-ala NDI, in addition to their influences on NLO characteristics.