Synthesis of novel tetrahydrofuran-epichlorohydrin [Poly(THF-b-ECH)] macromonomeric peroxy initiators by cationic copolymerization and the quantum chemically investigation of initiation system effects

Cationic polymerization of tetrahydrofuran (THF) and epichlorohydrin (ECH) was performed with peroxy initiators synthesized from bis (4,4?- bromomethyl benzoyl peroxide (BBP) or bromomethyl benzoyl t-butyl peroxy ester (t-BuBP) and AgSbF6 or ZnCl2 system at 0 °C to obtain the poly(THF-b-ECH) macromonomeric peroxy initiators. Kinetic studies were accomplished for poly(THF-b-ECH) initiators. Poly(THF-b-ECH-b-MMA) and poly (THF-b-ECH-b-S) block copolymers were synthesized by bulk polymerization of methyl methacrylate (MMA) and styrene (S) with poly(THF-b-ECH) initiators. The quantum chemical calculations for the block copolymers, the initiating systems of the cationic polymerization of THF and ECH were achieved using HYPERCHEM 7.5 program. The optimized geometries of the poly mers were investigated with the quantum chemical calculations. Poly(THF-b-ECH) initiators having peroxygen groups were used for graft copolymerization of polybutadien (PBd) to obtain poly(THF-b-ECH-g-PBd) crosslinked graft copolymers. The graft copolymers were investigated by sol-gel analysis. Swelling ratio values of the graft copolymers in CHCl3 were calculated. The characterizations of the polymers were achieved by FTIR, 1H NMR, GPC, SEM, TEM, and DSC techniques. © 2010 Wiley Periodicals, Inc

Heteroligand bivalent transition metal complexes with an azo-oxime ligand and 1,10-phenanthroline: Synthesis, spectroscopy, thermal analysis, DFT calculations and SOD-mimetic activities

Novel mononuclear heteroligand transition metal complexes: [M(HL)(phen)2]ClO4, (M: Mn(II) for 1, Ni(II) for 2), [M(HL)(phen)(ClO4)], (Ni(II) for 3, Cu(II) for 4, Zn(II) for 5) with 2-[(E)-(hydroxyimino)methyl]-4-[(E)-phenyldiazenyl]phenol, H2L as primary ligand and 1,10- phenanthroline as bidentate co-ligand(s) in different mole ratios have been synthesized and characterized by using elemental analysis, FTIR, UV–Vis, NMR, MALDI-TOF mass spectrometry and thermal analysis. The complexes (1, 2) have distorted octahedral geometry while the complexes (3–5) have distorted square-pyramidal coordination geometry. In the complexes, the metal ion is coordinated to the deprotonated azo-oxime ligand through the phenolic oxygen atom and nitrogen of the imine. 1,10-Phenanthroline is coordinated to the metal ion through its two N-donors. The thermograms of all the complexes were confirmed the proposed structures. Time-dependent (TD) DFT-based calculations have been also performed for geometric optimization and to assign the experimental vibrational and electronic transition of the complexes. The superoxide-scavenging activities of the complexes were also investigated and IC50 values were evaluated. Among the complexes studied, the Cu(II) complex (4) exhibits the most activity with the lowest IC50 value (2.02 ± 0.15). © 2020The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance, and Grid Computing Center (TRUBA Resources)

New Chalcone Derivatives with Schiff Base-Thiophene: Synthesis, Biological Activity, and Molecular Docking Studies

WOS: 000469246900025New thiophene chalcones 3, 6 and thiophene Schiff base-chalcone derivatives 4a-4d, 7a-7d are synthesized. Structures of the compounds are confirmed by H-1 and C-13 NMR, and IR spectra. According to antimicrobial and antileishmanial tests, the compounds 4c-7c demonstrate efficient antileishmanial and antimicrobial activities. Molecular docking studies based on Maestro Molecular Modeling indicate 4c and 7c to be the most potent compounds that are characterized by the least docking score,-10.674 and-10.989 kcal/mol, respectively.Karadeniz Technical UniversityKaradeniz Teknik University [KTU BAP 7222]This study was supported by grants from Karadeniz Technical University (KTU BAP 7222)

Synthesis and anticancer activities of some new coumarin derivatives including the triazole ring and their in silico molecular docking studies

PubMed: 331468952-s2.0-85096678192The synthesis, docking study, and investigation of the anticancer activities of some coumarin derivatives containing the triazole ring are reported in this study. The newly synthesized compounds were screened for their in vitro anticancer activity against the cell lines CRL5807 (human bronchioalveolar carcinoma), CRL5826 (human squamous cell carcinoma), MDA-MB231 (human breast cancer cells), HTB177 (human lung cancer), PC-3 (human prostate adenocarcinoma), PANC-1 (human pancreatic cancer cells), used as cancer cells, and CCD34Lu (normal human lung fibroblasts), used as a healthy cell line. Cytotoxicity effects of the samples were determined by the MTT (3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide) assay. In silico studies were also performed to explore the binding interactions of the molecules. © 2020 Deutsche Pharmazeutische Gesellschaf

Adsorption of Reactive Red 120 from aqueous solutions by cetylpyridinium-bentonite

BACKGROUND: The removal of Reactive Red 120 (RR 120) from aqueous solutions using cetylpyridinium modified Resadiye bentonite (CP-bentonite) prepared by ion exchange was investigated with particular reference to the effects of temperature, pH and ionic strength on adsorption. RESULTS: Fourier transform infrared (FTIR) and thermal analysis (TG-DTG/DTA) techniques revealed that the anionic dye (RR 120) molecules replaced partly cationic surfactant species on interacting with CP-bentonite. The positive surface charge originating from the cationic surfactant species located on the external surface of the modified bentonite sample increased at low pH values. The significant amount of dye removal by CP-bentonite at high pH values proved the importance of ? and van der Waals interactions other than the electrostatic attraction in the duration of the adsorption process. The adsorption isotherms and the kinetic data were well described by the Langmuir and pseudo-second-order kinetic model, respectively. The Gibbs energy (?G), enthalpy (?H) and entropy (?S) changes in the temperature range 25-65 °C pointed out that the RR 120 uptake increased in parallel with the temperature. CONCLUSION: This study showed that the structural arrangement of cetylpyridinium ions in the CP-bentonite sample aswell as the pH, temperature and ionic strength of the bulk solution influenced the adsorption of RR 120 dye from aqueous solutions by CP-bentonite. © 2010 Society of Chemical Industry