Theoretical calculation of nitro-1-(2,4,6-trinitrophenyl)-1H-azoles energetic compounds

In order to study the properties of new energetic compounds formed by introducing nitroazoles into 2,4,6-trinitrobezene, the density, heat of formation and detonation properties of 36 nitro-1-(2,4,6-trinitrobenzene)-1H-azoles energetic compounds are studied by density functional theory, and their stability and melting point are predicted. The results show that most of target compounds have good detonation properties and stability. And it is found that nitro-1-(2,4,6-Trinitrophenyl)-1H-pyrrole compounds and nitro-1-(2,4,6-trinitropenyl)-1H-Imidazole compounds have good thermal stability, and their weakest bond is C-NO2 bond, the bond dissociation energy of the weakest bond is 222 kJ mol-1-238 kJ mol-1 and close to TNT (235 kJ mol-1). The weakest bond of the other compounds may be the C-NO2 bond or the N-N bond, and the strength of the N-N bond is related to the nitro group on azole ring.

Hybrid Sol-Gel Matrices Doped with Colorimetric/Fluorimetric Imidazole Derivatives

Organic-inorganic hybrids (OIH) are materials that can be easily synthesized by the sol-gel method and combine the advantages of organic and inorganic moieties within a single polymeric matrix. Imidazole derivatives are versatile organic compounds that can change their optical properties with the variation of pH due to the protonation or deprotonation of the nitrogen atoms. This work reports the preparation of different OIHs doped with different contents of two imidazole compounds (3a,b). The obtained materials were characterized structurally by FTIR, and the dielectric properties were studied by electrochemical impedance spectroscopy. The optical properties were studied by UV-Vis absorption and fluorescence spectroscopies. The FTIR analysis showed that the presence of the imidazole does not change the structural properties of the matrices. The normalized resistance values obtained for the doped matrices ranged between 8.57 and 9.32 Ω cm2, all being higher than the undoped matrix. The σ ranged between 9.49 and 10.28 S cm−1, being all higher than the pure OIH samples. Compound 3a showed a maximum absorption peak at 390 nm, which is present in the OIH spectra, proving the presence of the compound. In the case of compound 3b, a maximum absorption wavelength at 412 nm was found, and the compound peak was not clear, which may indicate that an interaction between the compound and the matrix occurred. A synergetic effect between the intrinsic emission of the matrix and the fluorescence of 3a is found on the OIH-doped matrices.

PREDICTIVE SIGNIFICANCE OF BIOCHEMICAL MARKERS OF SALIVA IN PATIENTS WITH LUNG CANCER COMBINED WITH COPD

A complex of salivary biochemical parameters, which have prognostic value in lung cancer, was revealed. Therefore, for the group of patients without COPD, these indicators include imidazole compounds and LDH, with mild COPD - only imidazole compounds, with moderate COPD - pH and LDH. This is the first time that such prognostic results were obtained using saliva.

Salivary Metabolic Profile of Patients with Lung Cancer, Chronic Obstructive Pulmonary Disease of Varying Severity and Their Comorbidity: A Preliminary Study

The aim of the work was to study the features of the salivary biochemical composition in the combined pathology of lung cancer and chronic obstructive pulmonary disease (COPD) of varying severity (COPD I, COPD II). The study group included patients with lung cancer (n = 392), non-malignant lung pathologies (n = 168) and healthy volunteers (n = 500). Before treatment, the salivary biochemical composition was determined according to 34 indicators. Survival analysis performed by the Kaplan-Meier method. Biochemical parameters (catalase, imidazole compounds ICs, sialic acids, lactate dehydrogenase (LDH)) that can be used to monitor patients at risk (COPD I) for timely diagnosis of lung cancer are determined. A complex of salivary biochemical indicators with prognostic value in lung cancer was revealed. For patients with lung cancer without COPD, a group of patients with a favorable prognosis can be distinguished with a combination of ICs < 0.478 mmol/L and LDH >1248 U/L (HR = 1.56, 95% CI 0.40–6.07, p = 0.03891). For COPD I, a level of ICs < 0.182 mmol/L are prognostically favorable (HR = 1.74, 95% CI 0.71–4.21, p = 0.07270). For COPD II, combinations of pH < 6.74 and LDH >1006 U/L are prognostically favorable. In general, for patients with lung cancer in combination with COPD I, the prognosis is more favorable than without COPD.

Synthesis, Characterization and Biological Evaluation of Novel Tetrasubsituted Imidazole Compounds

A new class of tetrasubsituted imidazole based compounds were synthesized using multicomponent one pot synthesis scheme through cyclocondensation reaction of benzil, aromatic primary amines, aldehydes and ammonium acetate in glacial acetic acid. The synthesized compounds have been analyzed and characterized by melting point, color, conductivity method, CHN analysis, FT-IR and UV-Visible. The reaction proceeding was examined by TLC after regular intervals of period. To test biological activity, the synthesized compounds have been examined against various bacterial strains. From the analysis of the antibacterial activity of these synthesized compounds demonstrated that all three imidazole compounds have considerable to significant activity against the strains, and compound K2 was found potent comparatively.<br>