Polycyclic Aromatic Compounds最新文献

A new organic and nonlinear optical material namely (4-chlorophenyl) (4-hydroxypiperidin-1-yl) methanone [HPCP] was synthesized from the mixture of 4-hydroxypiperidiene, triethylamine, and 4-chlorobenzoyl chloride by solution growth technique. The 3D structure of the title crystal has been derived using the X-ray diffraction (XRD) spectrum. The compound was crystallized in the orthorhombic crystal system with non-centrosymmetric space group Pca2₁. Optical properties of the as-grown compound have been elucidated through ¹H-NMR, UV-Visible, FTIR, and PL spectral studies. The melting point, stages of mass decay, and thermal stability of the synthesized material were obtained by TG/DTA thermal analysis. Vickers microhardness test was performed to comprehend its mechanical strength. The second harmonic generation (SHG) efficiency was estimated by employing Q-switched high energy, Nd: YAG the laser source, and the SHG efficiency was found to be 1.73 times that of KDP, the reference crystal.

In this work, an effective and selective heterogeneous catalyst was produced by immobilization of palladium Schiff base-complexes on ferrite magnetite nanoparticles (MNP). The catalysts Fe₃O₄@SiO₂-Schiff base-Pd(II) were synthesized using Fe₃O₄@SiO₂ core–shell nanoparticles and functionalized with 3-chloropropyltrimethoxysilane (CPTMS) as Fe₃O₄@SiO₂@Cl. The Schiff base ligand was synthesized by reaction of 2-hydroxy-1-naphthaldehyde with 4-aminophenol to produce of 1-(((4-hydroxyphenyl)imino)methyl)naphthalen-2-ol, then palladium acetate was added to produce of Schiff-base-Pd(II) complex. Finally, Fe₃O₄@SiO₂-Schiff base-Pd(II) was synthesized by the reaction of Fe₃O₄@SiO₂@Cl core–shell nanoparticles with Schiff-base-Pd(II). The catalyst was characterized by several techniques, such as FT-IR, TEM, EDX, XRD, TGA and VSM. An efficient tandem reaction approach is described to prepare novel 12H-benzo[5,6]chromeno[2,3-b]pyridine-10-carbonitrileusing 1 mol% catalyst in methanol. The described one-pot three-component reaction is characterized by short reaction time, high product yield, mild reaction conditions, simple workup procedure, simple purification and catalyst can be easily recovered and reused in at least seven sequential cycles without considerable leaching and loss of reactivity

Starting compound 1 was synthesized according to reference.¹ Benzylidene thiazole pyrimidin-3(5H)-ones were synthesized reactions of 1 with bromoacetic acid and various aryl-aldehydes in the same vessel via one-step, unlike studies in the literature. Quantum chemical parameters and full geometry optimizations for all compounds were computed using DFT based on B3LYP. Cytotoxic action potential of synthesized compounds was evaluated using trypan blue dye exclusion and MTT assays in different cell lines including adenocarcinoma alveolar basal epithelial-like adherent A549 cells, the colon adenocarcinoma HT-29 cells, prostate adenocarcinoma DU-145 cells, and diploid ARPE-19 retinal pigment epithelial cells. Embryotoxicity and genotoxicity assessments were performed on pluripotent human embryonal carcinoma NT2 and human lymphocyte cells, respectively. Compound A1 exhibited good anticancer activity on A549 and DU-145 cell lines, and the compounds including A3, 4, 6, and 9 induced cytotoxicity on A549 cells. The compounds A1-10 also showed a good biosafety profile at relatively lower concentrations.

A new composite was fabricated via the covalent grafting of magnetic lidocaine–Cu complex on silica support. The novelty of this composite is being magnetic and nontoxic. It was characterized by various techniques including FT-IR, X-ray diffraction (XRD), FE-SEM, EDX-map, and VSM. The applicability of this composite as a catalyst in the synthesis of quinazolin-4-ones, benzo[d]thiazoles, and benzo[d]imidazoles were investigated. The catalyst is advantageous owing to its drug base, environmental friendliness, high efficiency, cheapness, easy separation due to being magnetic, and the possibility of being reused four times.

The reaction of propane-1, 2-diol, and mercapto ethanol with piperidone yielded a series of novel heterocyclic dioxaaza spiro derivatives of piperidone. IR, Mass, ¹H, ¹³C, HOMOCOSY, and NOESY were used to characterize the synthesized compounds. The compounds were tested for antibacterial, antifungal, and antioxidant activity, as well as drug-likeness in a computer simulation, with respect to bioavailability. The compounds exhibited good antioxidant, antibacterial, and antifungal activity. All of the tested compounds are likely to have sufficient oral bioavailability, as per to in-silico studies, all the parameters were consistent with Lipinski’s five rules. These findings support the view that the synthesized compounds hold promise for drug discovery in the treatment of diseases caused by the pathogens studied.

Graph theory plays a significant role in the applications of chemistry, pharmacy, communication, maps, and aeronautical fields. A benzenoid is a class of chemical compounds with at least one benzene ring(hexagon as a graph) and resonance bonds in the benzene ring give increased stability in benzenoids. The molecules of chemical compounds are modeled as a graph to study the properties of the compounds. The geometric structure of the compound relates to a few physical properties such as boiling point, enthalpy, π-electron energy, and molecular weight. Entropy is a thermodynamic function in physics that measures the randomness and disorder of molecules in a particular system or process based on the diversity of configurations that molecules might take. Degree-based entropy is used to address a wide range of problems in the domains of mathematics, biology, chemical graph theory, organic and inorganic chemistry, and other disciplines. This paper focusses on computing analytical expressions of degree-based entropy measures for benzenoid systems.

Density functional theory was used in the present study to report and validate the 4-chloro-2-[(3,5-dichlorophenyl)carbamoyl]phenylbenzenesulfonate’s (CPB) IR, Raman and SERS spectra. The molecular systems, CPB and CPB-Ag6 were initially optimized. Frontier molecular orbital study demonstrates that in CPB-Ag6 complex, charge transfer (CT) interaction occurs between Ag and molecule. CT interaction in the examined systems was further verified by the MEP surface. The CPB is chemisorbed on Ag6 with affinity and a tilted orientation through lone pair electrons of atoms, according to Raman and SERS spectral analyses. Additionally, there was good correlation between the theoretical and observed results. The current study thus lays the path for designing robust SERS active substrates that will be useful for creating biosensors related to the CPB molecule.

Topological index plays an important role in the derivation of structural characteristics of compounds, drug discovery and organic synthetic chemistry. In this paper, we study the Sombor indices of some chemical graphs such as polyamidoamine, phthalocyanine, graphene, coronoid systems, carbon nanocones and four random chains. The correlation coefficient and linear regression analysis of the Sombor indices with some physicochemical properties of benzenoid hydrocarbons are discussed, and we find that the enthalpy of vaporization, flash point and molar refractivity are strongly correlated with the Sombor indices.

The epidermal growth factor receptor (EGFR) sensitivity to tyrosine kinase inhibitors gefitinib and erlotinib-activated mutants is common in non-small cell lung cancer. An in-silico screening study of quinazolines and pyridopyrimidines against the wild-type (WT) and mutation of EGFR tyrosine kinase inhibitors was conducted, employing several computational approaches such as covalent docking and molecular dynamics simulation followed by reactivity and the absorption, distribution, metabolism, excretion, and toxicity (ADMET). Twenty-two heterocyclic compounds were screened by covalent docking against WT and mutated proteins (L858R and T790M). Compounds 4 and 19, which contain quinazoline[3,4-d]pyrimidine and pyrido[3,4-d]pyrimidine, respectively, were found to have an affinity toward the wild-type and the mutant protein. In addition, they had good chemical reactivity and kinetic stability toward the WT and mutations and desirable ADMET properties. These findings reveal new, robust, and irreversible tyrosine kinase inhibitors for the WT and its mutant proteins.

In previous works, we investigated the possibility of using carbon nanotubes functionalized with organic molecules as effective contrast agents for Magnetic Resonance Imaging. This a very useful method for clinical diagnosis, whose effectiveness is conditioned by the development of new contrast agents increasing the quality, resolution, and specificity of the Magnetic Resonance images. Solubilization and functionalization of carbon nanotubes have been previously reported using pyrene derivatives through π–π interactions. In this work, we used dispersion-corrected Density Functional Theory calculations to analyze interactions between carbon nanotubes and several pyrene derivatives. We built two different positions of the aromatic molecule relative to the carbon nanotube (parallel and perpendicular) and calculated binding energies, electrostatic potential surfaces, and electronic charges, in order to shed some light on the interaction strength between both molecules and their preferred orientations. A good interaction between carbon nanotubes and pyrene derivatives is key for the synthesis of materials that work efficiently in biomedical imaging. The results clearly indicate a large influence of the nature of functional groups and orientation of the aromatic molecule relative to the carbon nanotube surface on the adhesion strength.