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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy

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https://www.readbyqxmd.com/read/30415140/hydrogen-bonding-between-ethynyl-aromates-and-triethylamine-ir-spectroscopic-and-computational-study
#1
Danijela Bakarić, Josipa Alerić, Tijana Parlić-Risović, Jens Spanget-Larsen
Ethynylpyridines (EPs) and ethynylbenzene (EB) are multifunctional systems able to participate in hydrogen-bonded complexes as both donors and acceptors of the H-atom. Their structures and stabilities are mainly a function of the hydrogen-bonding properties of the partner in the complex and the surroundings in which the complexation occurs. In this paper, IR spectroscopy and quantum chemical calculations are employed to characterize hydrogen-bonded complexes of 2- and 3-EP and EB with triethylamine (TEA) in tetrachloroethene (C2 Cl4 ) solution...
November 2, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30415108/synthesis-recognition-and-sensing-properties-of-dipyrrolylmethane-based-anion-receptors
#2
Yuhui Zhou, Xiaoping Bao
Two tweezer-like anion receptors 2,2'‑bis(2‑cyano‑2‑phenylvinyl)‑5,5'‑dimethyl dipyrromethane (1) and 2,2'‑bis[2‑cyano‑2‑(4‑nitrophenyl)vinyl]‑5,5'‑dimethyl dipyrromethane (2) were synthesized in good yields, via a facile condensation of diformyldipyrromethane and the appropriate phenylacetonitrile. Anion recognition properties of these receptors were studied in detail in DMSO solution, by means of UV-vis and 1 H NMR titration techniques. The obtained results indicated that receptor 2 containing a terminal nitro group exhibited the strong and selective binding to biologically important fluoride and dihydrogenphosphate ions over other anions...
November 2, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30414577/natural-decay-of-archaeological-oak-wood-versus-artificial-degradation-processes-an-ft-ir-spectroscopy-and-x-ray-diffraction-study
#3
Magdalena Broda, Carmen-Mihaela Popescu
Wood has been extensively used as a material for different applications over the years, therefore the understanding of different degradation processes in various environments is of great importance. In this study, the infrared spectroscopy, X-ray diffraction and chemometric methods were used to evaluate and compare the structure of archaeological and artificially degraded oak wood. The results clearly show that modifications in the structure of archaeological wood are related to the position of the material in the log (sapwood and heartwood), thus the extent of wood degradation...
November 1, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30414576/novel-insights-on-the-vibronic-transitions-in-free-base-meso-tetrapyridyl-porphyrin
#4
J M S Lopes, K Sharma, R N Sampaio, A A Batista, A S Ito, A E H Machado, P T Araújo, N M Barbosa Neto
We present novel results on the free base 5,10,15,20-meso-tetra(pyridyl)-21H,23H-porphyrin (H2 TPyP). This molecule presents complex electronic and vibrational properties and despite the vast literature reporting the transitions observed in its absorption and fluorescence spectra, a more accurate interpretation has been kept elusive. In particular, we show that the molecule's Q-band develops into many electronic and vibronic transitions, whose the well-known "four orbital model" finds it difficult to reconcile...
October 31, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30414571/giplot-an-interactive-cloud-based-tool-for-visualizing-and-interpreting-large-spectral-data-sets
#5
Daniel Homocianu, Mihaela Homocianu
Latest advances in technology and the growing amount of experimental and business data have increased the number of users accessing on-line tools dedicated to quickly visualize and analyse large data sets. This paper describes the development and functionality of a new interactive cloud computing based plotting tool (GiPlot - Google-based Interactive Plot) easy-to-use for universal data. It has interactive features that facilitate data share and interpretation, and selection of specific data suitable for further uses and detailed studies...
October 31, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30414574/interaction-of-a-dimeric-carbocyanine-dye-aggregate-with-bovine-serum-albumin-in-non-aggregated-and-aggregated-forms
#6
Prathap Reddy Patlolla, Nakshi Desai, Sharad Gupta, Bhaskar Datta
The interaction of fluorescent dyes with serum proteins has garnered significant interest owing to potential for non-covalent labeling and imaging applications. In this work, dimeric benzothiazole-based trimethine cyanine dyes are synthesized and their interaction with bovine serum albumin studied. The dimeric cyanine dyes mainly exist as H-dimers and H-aggregates in aqueous solution. A combination of absorbance, fluorescence, circular dichroism spectroscopy and atomic force and fluorescence microscopy indicate the formation of dye-BSA complexes...
October 30, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30414573/effect-of-intermolecular-interaction-on-excited-state-properties-of-thermally-activated-delayed-fluorescence-molecules-in-solid-phase-a-qm-mm-study
#7
Kai Zhang, Lei Cai, Jianzhong Fan, Yuchen Zhang, Lili Lin, Chuan-Kui Wang
Recently, thermally activated delayed fluorescence (TADF) molecules have attracted great attention since nearly 100% exciton usage efficiency was obtained in TADF molecules. Most TADF molecules used in organic light-emitting diodes are in aggregation state, so it is necessary to make out the intermolecular interaction on their photophysical properties. In this work, the excited-state properties of the molecule AI-Cz in solid phase are theoretically studied by the combined quantum mechanics and molecular mechanics (QM/MM) method...
October 30, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30412848/the-nature-of-photoinduced-intermolecular-charger-transfer-in-fluorescence-resonance-energy-transfer
#8
Huan Zong, Xijiao Mu, Jiangcai Wang, Huifang Zhao, Ying Shi, Mengtao Sun
In this paper, we report time resolved fluorescence resonance energy transfer (FRET) using femtosecond ultrafast transient absorption spectroscopy. The lifetimes of FRET are strongly dependent on the molecular concentration and ratio of donor and acceptor. Also, in the FRET, photoinduced intermolecular charge transfer (PICT) is also investigated theoretically. The driving force for PICT in FRET system equals the reorganization energy, which gives barrier-less charge transfer according to Marcus theory. The rates of PICT in the FRET system can be estimated with our simplified Marcus equation...
October 30, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30414575/interpretation-of-the-binding-interaction-between-bupropion-hydrochloride-with-human-serum-albumin-a-collective-spectroscopic-and-computational-approach
#9
Manjushree M, Revanasiddappa H D
Bupropion hydrochloride (BPH) an antidepressant and widely used to treat addiction of nicotine. The actual protein existing in blood plasma for the vehicle of exogenous and endogenous substances is human serum albumin i.e. HSA. The interaction of BPH with HSA was examined by molecular docking, multiple spectroscopy's such as fluorescence (emission, synchronous and three-dimensional), UV-vis (ultraviolet-visible), FT-IR (Fourier transform infrared) and CD (circular dichroism) at physiological pH 7.40 at 286, 296 and 306 K...
October 29, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30414572/construction-of-pure-worm-like-auag-nanochains-for-ultrasensitive-sers-detection-of-pesticide-residues-on-apple-surfaces
#10
Anxin Jiao, Xuejian Dong, Hua Zhang, Linlin Xu, Yue Tian, Xiangdong Liu, Ming Chen
Ultrasensitive detection of pesticide residues on agricultural products using surface-enhanced Raman spectroscopy (SERS) is of significant interest in food security. Herein, worm-like AuAg nanochains with highly interconnected ultrafine (~6.2 nm) bimetallic particles were developed as an excellent SERS nanosensor via laser-assisted strategy. The SERS detection limit of thiram molecules on apple surfaces is about 10-7  M (0.03 ppm), which is about 200 times lower than the maximal residue limit (MRL, 7 ppm) in fruit prescribed by the U...
October 29, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30412847/an-enhanced-fluorescence-sensor-for-specific-detection-cys-over-hcy-gsh-and-its-bioimaging-in-living-cells
#11
Tinggui Chen, Xueying Pei, Yongkang Yue, Fangjun Huo, Caixia Yin
Cysteine (Cys) is not only the central matter of sulfur metabolism in cells but also the only amino acid with reduced thiol group in 20 kinds of natural amino acids. In animal cells, Cys is taking part in many important and essential biological functions including protein synthesis, detoxification and metabolism. The development and application of fluorescent probes for the detection of Cys have attracted more and more attention and interest. Herein, we report a new fluorescent probe NFA that utilized naphthyl carboxy fluorescein as fluorophore and acryloyl group as reaction site for Cys specific detection...
October 29, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30399482/inhibitory-effect-of-silibinin-on-amadori-albumin-in-diabetes-mellitus-a-multi-spectroscopic-and-biochemical-approach
#12
Km Neelofar, Zarina Arif, Jamal Ahmad, Khursheed Alam
Due to increased understanding of the damaging effects of glycation process, it is highly desirable to manage this process effectively either by prevention or by managing the consequences of glycation preferentially at early stage. The use of potential naturally occurring compounds as anti-glycating agents may provide an effective approach to control the development and progression of diabetic associated complications. In the present study, human serum albumin (albumin) was co-incubated with glucose and different concentrations of silibinin...
October 27, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30399481/investigation-on-drug-binding-in-heme-pocket-of-cyp2c19-with-uv-visible-and-resonance-raman-spectroscopies
#13
Sayed M Derayea, Hirofumi Tsujino, Yukiko Oyama, Yoshinobu Ishikawa, Taku Yamashita, Tadayuki Uno
Cytochrome P450 (CYP) is a class of heme-containing enzymes which mainly catalyze a monooxygenation reaction of various chemicals, and hence CYP plays a key role in the drug metabolism. Although CYP2C19 isoform is a minor hepatic CYP, it metabolizes clinically important drugs such as omeprazole and S‑mephenytoin. In this work, the interaction of purified CYP2C19 WT (CYP2C19) with seven drugs (phenytoin, S‑mephenytoin, omeprazole, lansoprazole, cimetidine, propranolol, and warfarin) was investigated using spectroscopic methods...
October 26, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30384020/simple-and-highly-electron-deficient-schiff-base-host-for-anions-first-turn-on-colorimetric-bifluoride-sensor
#14
Kumaresan Murugesan, Vanthana Jeyasingh, Sudha Lakshminarayanan, Selvapalam Narayanan, Sivaraj Ramasamy, I V Muthu Vijayan Enoch, Lakshminarayanan Piramuthu
Here in, we have designed, synthesized and isolated sensor L, as a turn-on colorimetric chemo sensor for bifluoride ion. The acetonitrile solution contains L with tetrabutyl ammonium salts of bifluoride, cyanide and fluoride results sudden color changes from yellow to dark brown where as there is no color change observed with any other anionic guests with L. Solution state binding studies of L are carried out by UV-Vis spectrometry titration and the strengths of the chemosensor L towards bifluoride, cyanide and fluoride bindings are found to be 2...
October 25, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30388586/glycogen-synthase-kinase-3-inhibition-in-glioblastoma-multiforme-cells-induces-apoptosis-cell-cycle-arrest-and-changing-biomolecular-structure
#15
Eda Acikgoz, Günnur Güler, Mahmut Camlar, Gulperi Oktem, Huseyin Aktug
Glioblastoma multiforme (GBM) is the most malignant and aggressive primary human brain tumors. The regulatory pathways of apoptosis are altered in GBMs, leading to a survival advantage of the tumor cells. Thus, identification of target molecules, which are effective in triggering of the cell death mechanisms in GBM, is an essential strategy for therapeutic purposes. Glycogen synthase kinase-3 (GSK-3) plays an important role in apoptosis, proliferation and cell cycle. This study focused on the effect of GSK-3 inhibitor IX in the GBM cells...
October 24, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30390506/bimetallic-aucu-nanoclusters-based-florescent-chemosensor-for-sensitive-detection-of-fe-3-in-environmental-and-biological-systems
#16
Zahra Shojaeifard, Nahid Heidari, Bahram Hemmateenejad
Assays of ferric ion (Fe3+ ) with high sensitivity and selectivity have been required to evaluate its amount in environmental and biological systems. Herein, a novel fluorometric penicillamine-capped bimetallic gold-copper nanoclusters (PA-AuCu bi-MNCs) sensor was constructed for facile, environmentally friendly and quantitative detection of Fe3+ through inner filter effect (IFE) mechanism. One-step green synthetic approach was applied for the synthesis of AuCu bi-MNCs by using d-penicillamine (D-PA) as template and stabilizer...
October 23, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30390505/development-of-a-mitochondrial-targeted-ratiometric-probe-for-the-detection-of-so-2-in-living-cells-and-zebrafishes
#17
Wenhui Song, Baoli Dong, Xiuqi Kong, Chao Wang, Nan Zhang, Weiying Lin
Sulfur dioxide (SO2 ), as the fourth gas signal molecule, is closely related to many diseases including respiratory diseases, nervous system diseases, cardiovascular diseases and cancers. Herein, we present a novel mitochondria-targeted ratiometric fluorescent probe (CS) for the detection of SO2 in living cells and zebrafishes. The probe CS was constructed on the base of coumarin and benzopyranium fluorophores, and exhibited intense blue and red fluorescence simultaneously. After the response to SO2 , the fluorescence at 433 nm enhanced significantly while the fluorescence at 683 nm decreased obviously...
October 23, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30384018/non-linear-optical-response-of-meso-hybrid-bodipy-synthesis-photophysical-dft-and-z-scan-study
#18
Ramnath R Mallah, Dhanraj R Mohbiya, Mavila C Sreenath, Subramaniyan Chitrambalam, Issac H Joe, Nagaiyan Sekar
Hybrid meso BODIPY dyes are synthesized and their linear and non-linear optical properties are studied. Time-resolved fluorescence lifetime decay is found to be identical for all dyes irrespective of meso substituents. The Z-scan experiment performed to calculate the nonlinear absorption coefficient (β) and third-order nonlinear susceptibility (χ3 ). Global hybrid (B3LYP and BHHLYP) and range-separated hybrid (CAM-B3LYP) functional with the basis set 6-311++G(d,p) was employed to determine the theoretical linear and non-linear optical properties...
October 23, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30384017/sensitive-biosensing-of-organophosphate-pesticides-using-enzyme-mimics-of-magnetic-zif-8
#19
Nafiseh Bagheri, Alireza Khataee, Javad Hassanzadeh, Biuck Habibi
Development of a sensitive detection method for the reliable screening of widely used organophosphorus (OP) toxins is a crucial request to control their side-effects. Herein, a novel fluorometric assay based on the acetylcholinesterase (AChE) inhibited enzymatic activity and the new peroxidase-like Fe3 O4 nanoparticles@ZIF-8 composite (Fe3 O4 NPs@ZIF-8) was developed for the determination of OPs. Magnetic Fe3 O4 NPs were encapsulated into ZIF-8 and the high mimetic activity of produced composite was assessed on the oxidation of substrates...
October 23, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30384016/dna-lysozyme-binding-affinity-study-of-novel-peptides-from-tat-47-57-and-brca1-782-786-in-vitro-by-spectroscopic-analysis
#20
Mingxiu Lv, Mengwei Wang, Kui Lu, Lu Peng, Yufen Zhao
SISLL-TAT and TAT-SISLL were synthesized by modifying the N- or C-termini of cell-penetrating peptides as transacting activator of transcription TAT (47-57) by attaching BRCA1 (782-786) (SISLL). The novel peptides were synthesized through Fmoc solid-phase synthesis procedures and characterized by LCQ Fleet MS, 1 H NMR and 13 C NMR. SISLL-TAT and TAT-SISLL displayed forceful antibacterial activities against Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Salmonella typhimurium with low hemolysis...
October 23, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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