Showing papers in "Chemical Data Collections in 2018"

TL;DR: In this article, a quantum chemical approach was followed to study the vibrational modes and the reactivity of Ribavirin, a triazole derivative has a wide application in the medical field as an antiviral drug.

TL;DR: In this paper, the role of chitosan as a potent inhibitor on mild steel in 3.65% NaCl was discussed and it was shown that mild steel was more resistant to mild steel penetration in NaCl than mild steel immersion in pure NaCl.

TL;DR: In this article, the structure of thymol was established using spectroscopic techniques such as FT-IR, UV and GC-MS method, and the density functional theory calculations were carried out for Thymol and compared with its isomer carvacrol, and electronic properties such as band gap, ionization potential and electron affinities, intermolecular interaction and thermodynamic properties were also simulated and reported for the first time.

TL;DR: In this article, a pyrazole derivative, 3-(3methoxyphenyl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carboxamide was synthesized, characterized by NMR, mass spectra, FT-IR, UV-Visible, TG-DTG and finally the three dimensional structure was confirmed by single crystal X-ray diffraction studies.

TL;DR: The presence of hydroxyl groups at the C4 and C7 positions in coumarin backbone has been proposed as a potential modification site for providing excellent bioactive molecules according to previous studies.

TL;DR: In this article, the interaction of metal complexes with CT-DNA was investigated using UV-Vis absorption and fluorescence spectroscopy, and the competitive studies revealed that the complexes could interact the DNA through an intercalative mode and induce oxidative and photolytic DNA cleavage mediated by reactive oxygen species.

TL;DR: In this article, the experimental results for recovery of protocatechuic acid using natural non-toxic (groundnut oil and canola oil) and conventional solvents (1-octanol and 2-ethylhexanol) at 300.15± 1.1

TL;DR: In this paper, the thorium (IV) was separated from chloride medium by solvent extraction with Schiff base chelating agent, (E)-4-(2-hydroxyphenyl imino) pentane-2-one (AcPh) that was prepared and characterized by FT-IR, 1H NMR, and elemental analysis.

TL;DR: A series of novel coumarin-piperazine derivatives (3a–3h) were synthesized and characterized by IR, 1H, 13C NMR and GC–MS and found to be potent anti-inflammatory activity and have higher C score values than ciprofloxacin.

TL;DR: In this article, the authors reported three novel heterocyclic azo dyes prepared by the diazotization method using 2-amino-6-ethoxybenzothiazole with three different coupling compounds under suitable optimized experimental conditions.

TL;DR: A series of C N bridged coumarin-thiazolidine-2,4-dione derivatives 3(a–q) shows best anti-inflammatory activity with IC50 of 43.26 µg/mL against protein denaturation.

TL;DR: In this article, a series of binary (chitosan-polyaniline, CP1 to CP7) and ternary composites via in-situ polymerization of aniline were studied.

TL;DR: In this paper, the structural properties, vibrational assignments, chemical shifts, electronic properties and other molecular parameters of 4-hydroxy carbazole have been determined and comprehensively discussed.

TL;DR: An acceptable polymer-inorganic salt Aqueous Two-Phase System (ATPS) has been discovered for the crude protein partitioning from aqua waste as mentioned in this paper, which is composed of polyethylene glycol (PEG) 600 and three inorganic salts.

TL;DR: In this paper, the geometrical features and various non-covalent interactions of safinamide have been explored using Hirshfeld surfaces on its reported crystal structure, and various quantum chemical analyses on its optimized geometry.

TL;DR: In this article, Aspergillus niger effects on the biologically-mediated remediation of soil polluted by raw and treated crude oil (Escravos Light blend) were presented.

TL;DR: The title compound has been prepared using click chemistry (Copper-catalyzed Azide-Alkyne Cycloaddition (CuAAC)) involving 1-propargyl-6methoxy benzimidazolone as the dipolarophile and benzylazide as dipole.

TL;DR: DNA cleavage study by gel electrophoresis method revealed that the compounds (2a, (2j) and (2k) were found to cleave the DNA completely, as no traces of DNA were found.

TL;DR: In this paper, the title compound, (4-(6-fluorobenzo[d]isoxazol-3-yl) piperidin-1-yl)(morpholino)methanone, was prepared from 3-(piperidine ring and the morpholine ring with the benzisoxoxazole ring in planar conformation within the experimental limits.

TL;DR: In this article, the authors investigated the line broadening of powder X-ray diffraction peaks as a result of compositional disorder in L -Cysteine doped triglycine sulfate crystals.

TL;DR: The predicted ADME properties suggested a good pharmacokinetic profile for the newly synthesized compounds, wherein compound 3d and 3i exhibited excellent antibacterial activity and compound 3’g and 3 h were found to exhibit significant antifungal activity.

TL;DR: The title compound 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one, a coumarin derivative was synthesized and characterized by using spectroscopic tools such as mass spectra, NMR (1H and 13C) and finally the structure was confirmed by the single crystal X-ray diffraction studies as mentioned in this paper.

TL;DR: In this paper, the total polyphenol content (TPC) was estimated for Acridocarpus orientalis and Moringa peregrina using the Folin-Ciocalteu reagent.

TL;DR: In this paper, a 1-substituted-1H-1,2,3,4-tetrazoles 7(a-l) were presented from various aromatic amines, triethyl orthoformate and sodium azide using silver oxide as reusable catalyst and screened for their in vitro antibacterial activity.

TL;DR: In this article, a chalcone, 1-(3,4-dimethoxyphenyl)-3-(3-hydroxymhenyl)prop-2-en-1-one (3), was synthesized, characterized by spectroscopy (IR, 1H, 13C NMR, LC-MS) and single crystal X-ray diffraction method.

TL;DR: In this paper, the title compounds C17H17NO4S (I) and 17H17 NO4S(II) were crystallized in the monoclinic system with the space group of P21/c.

TL;DR: In this paper, the Plackett-Burman design was employed to identify the significant factors in the removal of dyes whereas the optimum levels for maximum dye uptake were determined using Response Surface Methodology (RSM).

TL;DR: A series of novel quinoline-2-carboxamides 4(a–l) were synthesized using different 2-oxo-2H-chromene-4-carbaldehyde and 3-methyl-1H-pyrazole-5(4H)-one with excellent yield under eco-friendly condition and exhibited highest potency and selectivity for COX-2 inhibitory activity.

TL;DR: In this article, an experimental study was conducted to evaluate the effect of addition of alkali, salts and surfactants on the rheological properties of polyacrylamide solution by rheometry.

TL;DR: In this paper, the microwave-enhanced technique was employed in the extraction of alkaloid oleoresins at optimum condition, a total of 21 bioactive alkaloids were identified with piperine being the most abundant with a mass to charge ratio of 286.1442m/z.