Synthesis,characterization, and antimicrobial evaluation of some novel anthracene heterocycles derivatives

A series of novel heterocyclic compounds containing anthracene moiety was synthesized. Reaction of (11R,15S)-9,10-dihydro-9,10-[3,4]furanoanthracene-12,14-dione with 2-cyanoacetohydrazide gave 2-cyano-pyrroloanthracen acetamide (1) , which acts as an adaptable material for the synthesis of new heterocyclic compounds. The synthesized compounds were examined for their antimicrobial activity against Escherichia coli and Staphylococcus aureus via p-iodonitrotetrazolium violet formazon assay. The results exhibited great activity against the tested strains with a minimum bactericidal concentration range from 0.636 to 3.8 mg/mL) and 0.159 to 3.6 mg/mL for E coli and S aureus, respectively. Interestingly, the highest activity was recorded for chromene derivative (6) against both strains.     

Optimisation and characterisation of various extraction conditions of phenolic compounds and antioxidant activity in olive seeds

This study was conducted to optimise the extraction conditions of phenolic compounds to evaluate antioxidant extraction parameters and to identify the major free and bound phenolic compounds in olive seeds. The results obtained using methanol as an extraction solvent for olive seeds indicated that the optimised total phenolic content and antioxidant activity were obtained at an extraction time of 12 h, an extraction temperature of 70°C and an extraction cycle of three stages. The correlation coefficient between total phenolic compounds and antioxidant activities was positive (R2 = 0.83). The major finding is that the predominant phenolic compounds in olive seeds were present in free form. However, a small percentage of the bound phenolic compounds was found in olive seeds compared to that of the free phenolic compounds. This study recommends that olive seeds with optimised extraction conditions (i.e. optimised correlation between phenolic compound contents and antioxidant activities) can be used as potential food additive candidates in functional, nutraceutical and pharmaceutical industries.     

Seven New Lignan Esters from Kadsura philippinensis

Five new oxygenated lignans with a dibenzocyclooctadiene skeleton, kadsuphilols P–T ( 1 – 5 ), and two new C₁₉ homolignans, kadsuphilols U and V ( 6 and 7 ), were isolated by chromatographic fractionation of an AcOEt extract of the stems of Kadsura philippinensis. The structures of the isolated metabolites were elucidated through extensive spectroscopic analysis including HR‐ESI‐MS and 2D‐NMR (HMQC, COSY, and HMBC). The configuration at the chiral centers and at the biphenyl moiety were determined by interpretation of NOESY and CD data, respectively.     

IR spectroscopic analysis of polymorphism in C13H14N4O

IR analysis is used here to investigate the changes in N-N, N-H, CO modes of thermally treated diphenyl carbazide (DPC) during the variation of temperature from room temperature up to ≈160°C. Polymorphism in DPC compound has been studied here by detecting the changes in some IR spectroscopic parameters (e.g., mode shift, band contour) during the elevation of temperature. Also, DSC, X-ray, NMR and atomic mass spectra are used as confirming tools for what is obtained by IR. All of the vibrations of DPC were found to be due to ionic fundamentals 3311 cm(-1), 3097 cm(-1), 3052 cm(-1), 1677 cm(-1), 1602 cm(-1), 1492 cm(-1), 1306 cm(-1), 1252 cm(-1), 887 cm(-1) and 755 cm(-1). The results revealed for the first time that the thermally treated DPC traverse four different phase transformations at 50°C, 90°C, 125°C and 140°C. The crystal structure was found to be amorphous, monoclinic, tetragonal, orthorhombic and amorphous within a temperature range (30°C-160°C). X-ray diffraction patterns support the results obtained by IR and DSC.     

Characterization of viscose fibers modified with 6-deoxy-6-amino cellulose sulfate

Cellulose viscose fibres were functionalized by novel amino cellulose sulfates (ACS), namely 6-deoxy-6-(ω-aminoethyl) amino cellulose-2,3(6)-O-sulfate (AECS), and 6-deoxy-6-(2-(bis-N′,N′-(2-aminoethyl)aminoethyl)) amino cellulose-2,3(6)-O-sulfate (BAECS). In this way an amphoteric characteristics were introduced onto cellulose viscose fibers which is extremely important by fiber applications. Whilst cellulose fibers possess only negligible carboxyl groups’ content, the coating of fibers by AECS and BAECS, respectively, introduces new functional groups to the fibers; as positively-charged amino groups and negatively-charged sulfate groups. The typical functional groups within the non-coated fibers, as well in the ACS-coated fibers, were characterized by means of X-ray photoelectron spectroscopy, conductometric-, potentiometric and polyelectrolyte titrations, as well as conventionally by the spectroscopic methylene-blue method. The electro-kinetic behavior was evaluated by measuring the zeta-potential of the fibers as a function of pH. The amounts of the positive-charges (introduced protonated amino groups) determined by potentiometric titration agreed with the amounts of the positive charges determined by conductometric titration. The total amounts of negatively-charged fiber groups (sulfate and carboxyl) determined by polyelectrolyte titration were 38.8 and 32.1 mMol kg^?1 for AECS-Vis and BAECS-Vis, respectively, and these results were in accordance with the conventional methylene-blue method.     

Setting reaction of new bioceramic root canal sealers

Objective: This study aimed to evaluate setting reaction and the time of three bioceramics (Endosequence, iRoot-SP, and Smartpastebio) compared with glass ionomer (ActiV-GP) root canal sealers.

Materials and methods: Setting reaction was tested using Fourier Transform Infrared Spectroscopy and X-ray Diffraction; setting time was measured using a Vicat needle.

Results: Three-bioceramic sealers composed of calcium hydroxide, calcium phosphate, calcium silicate, silicon oxide, and zirconium oxide. During their setting, calcite and calcium phosphate silicate were detected. Their setting took longer time than ActiV-GP that have aluminum polyacrylate and calcium phosphate silicate in set mass.

Conclusions: Bioceramic sealers took longer time to set than expected.     

Influence of nano-material on the expansive and shrinkage soil behavior

One-dimensional nanoribbons, thickness of which is smaller than width, exhibit special confinement and edge effects far from uniform in the cross-section. By means of density functional theory, we investigated the influence of the edges and doping positions on the electronic structure of Ag-doped ZnO armchair nanoribbons (ZnOANRs). Ag doping in monolayer and bilayer ZnOANRs (m- and b-ZnOANRs) have all been examined. The results indicated that there is no significant difference on the stability of Ag doping in different positions of both m- and b-ZnOANRs, but exhibits very different electronic properties directly related to the different doping positions. The depth of the acceptor states has essential relationship with the interaction between host O 2p and Ag 4d states in the acceptor. Ag substituting Zn atoms at the inner region of m-ZnOANRs could create shallow acceptors with small hole effective masses, benefit for p-type conduction. Ag doping in the inner region of b-ZnOANRs would create shallow acceptors but larger hole effective masses. The difficulty of hole mobility could be improved by increasing the Ag doping concentration in b-ZnOANRs. The discussion about the mechanism and the suggestion about the achievement in the experiment are interesting and timely.     

Crystallographic and first-principles density functional theory study on the structure,noncovalent interactions,and chemical reactivity of 1,5-benzodiazepin-2-ones derivatives

The present work arose out of a desire to fundamentally understand the molecular geometry, weak interactions, electron density delocalization, and chemical reactivity features of 1,5-benzodiazepines-containing family. Herein, a complete X-ray crystallographic study, supported by trustworthy sets of computational approaches, has been reported for two organic crystals. Quantifying intramolecular and intermolecular interactions by Hirshfeld-Becke surfaces analysis conjointly with noncovalent interaction-reduced density gradient topological study revealed that supramolecular assemblies are stabilized by N-H ^… O (inter) and O-H ^… N (intra) hydrogen bonds, Cg ^… Cg (π ^… π) and C-H(O) ^… π intercontacts, as well as Van der Waals interactions and steric effects. The long-range-corrected functional wB97XD, which uses Grimme's D2 dispersion model, seems to be just right for our systems. The quantum theory of atoms in molecules analysis confirms that both significant O1-H1…N1 and N2-H2A…O2 H-bonds are weak and electrostatic in nature. Furthermore, global reactivity indices computed via the conceptual density functional theory framework allows these molecules to be classified as moderate electrophiles and marginal nucleophiles. The active sites favorable for nucleophilic/electrophilic attacks were also predicted based on local Parr functions. Finally, a comparative evaluation on the aromaticity character and π-π stacking ability has been done for different (pseudo) rings.