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Query: UNIPROT:P06889 (Mol)
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We report on the great advantages of using deep UV Raman system for in situ planetary applications. Among them are to be mentioned: (I) higher scattering efficiency compared to VIS-IR Raman excitation wavelengths, (II) electronic resonance effects which increase the intrinsically weak Raman signal thus improving the S/N ratio of the detected Raman signals and (III) spectral separation of Raman and fluorescence signals. All these advantages are making UV Raman a valuable technique for in situ planetary applications. Mineral as well as biological samples were analyzed using Raman deep UV excitation and the results are presented. For the mineral samples a comparison with excitation in the NIR-VIS spectral regions is made. The impact of fluorescence on Raman data acquisition at different laser excitation wavelengths is assessed. Making use of the resonance effects, spectra of microorganisms were recorded with a high S/N ratio, allowing afterwards a very precise identification and classification (to the strain level) of the measured samples.
Spectrochim Acta A Mol Biomol Spectrosc 2007 Dec 15
PMID:UV Raman spectroscopy--a technique for biological and mineralogical in situ planetary studies. 1789 Jan 46

NIR spectroscopy has been used to measure the adsorption of p-nitrophenol on untreated montmorillonite and surfactant exchanged montmorillonite. p-Nitrophenol is characterised by an intense NIR band at 8890 cm(-1) which shifts to 8840 cm(-1) upon adsorption on organoclay. The band was not observed for p-nitrophenol adsorbed on untreated montmorillonite. Both the montmorillonite and the surfactant modified montmorillonite are characterised by NIR bands at 7061 and 6791 cm(-1). The organoclay is characterised by two prominent bands at 5871 and 5667 cm(-1) assigned to the fundamental overtones of the mid-IR bands at 2916 and 2850 cm(-1). A band at 6017 cm(-1) is attributed to the p-nitrophenol adsorbed on the organoclay. The band is not observed for the montmorillonite with adsorbed p-nitrophenol. It is concluded that p-nitrophenol is adsorbed to significantly greater amounts on the organoclay compared with the untreated montmorillonite. The implication is that organoclays are most useful for removing organic molecules from water through adsorption.
Spectrochim Acta A Mol Biomol Spectrosc 2008 Mar
PMID:Application of near infrared spectroscopy for the determination of adsorbed p-nitrophenol on HDTMA organoclay--implications for the removal of organic pollutants from water. 1790 43

The NIR-FT Raman and FT-IR spectral studies of the novel antineoplastic and antiangiogenesis substance comprestatin A-4 prodrug (CA4P) were carried out. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of CA4P have been investigated with the help of B3LYP density functional theory (DFT) method. The most preferred cis-configuration for its bioactivity has been demonstrated on the basis of torsional potential energy surface (PES) scan studies. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization and mesomeric effects have been analyzed using natural bond orbital (NBO) analysis. Detailed assignments of the vibrational spectra have been made with the aid of theoretically predicted vibrational frequencies. The optimized geometry shows near-planarity of phenyl rings and perpendicular conformation of meta substituted methoxy group. The vibrational analysis confirms the differently acting ring modes, steric repulsion, pi conjugation and back-donation.
Spectrochim Acta A Mol Biomol Spectrosc 2008 Oct
PMID:Vibrational spectra and ab initio molecular orbital calculations of the novel anti-cancer drug combretastatin A-4 prodrug. 1824 45

Leaves of bhringaraj and guduchi herb of Kadapa district of Andhra Pradesh, India, are dried and powdered. ICP-MS analysis of samples indicates that copper is present in both the samples. An EPR study of guduchi sample also confirms the presence of Fe(III) whereas Eclipta alba confirms the presence of Fe(III), Mn(II) and Cu(II). Optical absorption spectrum of guduchi indicates that Cu(II) is present in rhombically distorted octahedral environment. NIR and IR results are due to carbonate fundamentals.
Spectrochim Acta A Mol Biomol Spectrosc 2008 Nov 01
PMID:Characterisation of bhringaraj and guduchi herb by ICP-MS analysis, optical absorption, infrared and EPR spectroscopic methods. 1828 Jul 74

Spectral properties as a function composition are analysed for a series of selected pyromorphite minerals of Australian origin. The minerals are characterised by d-d transitions in NIR from 12,000 to 8000 cm(-1) (0.83-1.25 microm). A broad signal observed at approximately 10,000cm(-1) (1.00 microm) is the result of ferrous ion impurity in pyromorphites and follows a relationship between band intensity in the near-infrared spectra and ferrous ion concentration. The iron impurity causes a change in colour from green-yellow to brown in the pyromorphite samples. The observation of overtones of the OH(-) fundamentals, confirms the presence OH(-) in the mineral structure. The contribution of water-OH overtones in the NIR at 5100 cm(-1) (1.96 microm) is an indication of bonded water in the minerals of pyromorphite. Spectra in the mid-IR show that pyromorphite is a known mixed phosphate and arsenate complex, Pb5(PO4,AsO4)3Cl. A series of bands are resolved in the infrared spectrum of pyromorphite at 1017, 961 and 894 cm(-1). The first two bands are assigned to nu(3), the antisymmetric stretching mode and the third band at 894 cm(-1) is the symmetric mode of the phosphate ion. Similar patterns are shown by other pyromorphite samples with variation in intensity. The cause of multiple bands near 800 cm(-1) is the result of isomorphic substitution of (PO4)(3-) by (AsO4)(3-) and the spectral pattern relates to the chemical variability in pyromorphite. The presence of (AsO4)(3-) is significant in certain pyromorphite samples.
Spectrochim Acta A Mol Biomol Spectrosc 2008 Nov 15
PMID:A near-infrared spectroscopic study of the phosphate mineral pyromorphite Pb5(PO4)3Cl. 1832 31

Nonlinear optical single crystals of ammonium pentaborate (APB) were grown by the slow cooling method from aqueous solution. Grown crystal was characterized by powder X-ray diffraction (PXRD) and FT-IR spectral analysis. Perfection of the grown crystal was evaluated by high-resolution X-ray diffractometry (HRXRD). The effect of nylon threading on the perfection of the grown bigger crystal was also studied by HRXRD. The range and percentage of optical transmission was ascertained by recording UV-vis-NIR spectrum. Thermal properties were investigated by TG-DTA and DSC analyses. Its mechanical hardness was estimated by Vickers microhardness tester.
Spectrochim Acta A Mol Biomol Spectrosc 2008 Nov 15
PMID:Growth, structural, optical, thermal and mechanical properties of ammonium pentaborate single crystal. 1832 33

In the present work, the resonance Raman, UV-vis-NIR and scanning electron microscopic (SEM) data of nanorods (about approximately 300 nm in diameter) and nanofibers (about approximately 93 nm in diameter) of PANI are presented and compared. The PANI samples were synthesized in aqueous media with dodecybenzenesulfonic acid (DBSA) and beta-naphtalenesulfonic acid (beta-NSA) as dopants, respectively. The presence of bands at 578, 1400 and 1, 632 cm(-1) in the Raman spectra of PANI-NSA and PANI-DBSA shows that the formation of cross-linking structures is a general feature of the PANI chains prepared in micellar media. It is proposed that these structures are responsible for the one-dimensional PANI morphology formation. In addition, the Raman band at 609 cm(-1) of PANI fibers is correlated with the extended PANI chain conformation.
Spectrochim Acta A Mol Biomol Spectrosc 2008 Dec 01
PMID:The role of cross-linking structures to the formation of one-dimensional nano-organized polyaniline and their Raman fingerprint. 1834 14

Transferrin receptor (TfR) is overexpressed in human head and neck squamous cell carcinomas (HNSCCs). This study was carried out to investigate the feasibility of imaging HNSCC by targeting TfR using near-infrared fluorescent transferrin conjugate (TfNIR). Western blot analysis of four HNSCC cell lines revealed overexpression of TfR in all four lines compared with that in normal keratinocytes (OKFL). Immunocytochemistry further confirmed the expression of TfR and endocytosis of TfNIR in JHU-013 culture cells. Following intravenous administration of TfNIR (200 microL, 0.625 microg/microL), fluorescent signal was preferentially accumulated in JHU-013 tumor xenografts grown in the lower back (n=14) and oral base tissues (n=4) of nude mice. The signal in tumors was clearly detectable as early as 10 minutes and reached the maximum at 90 to 120 minutes postinjection. The background showed an increase, followed by a decrease at a much faster pace than tumor signal. A high fluorescent ratio of the tumor to muscle was obtained (from 1.42 to 4.15 among tumors), usually achieved within 6 hours, and correlated with the tumor size (r=.74, p=.002). Our results indicate that TfR is a promising target and that Tf(NIR)-based optical imaging is potentially useful for noninvasive detection of early HNSCC in the clinic.
Mol Imaging
PMID:Visualizing head and neck tumors in vivo using near-infrared fluorescent transferrin conjugate. 1838 23

The effect of pH on the structure of methanol was investigated by FT-NIR (Fourier transform near-infrared) spectroscopy and generalized two-dimensional (2D) correlation spectroscopy. pH perturbed 2D correlation spectra are calculated for the spectra in the 5,500-4,000, 7,500-5,500 cm(-1) regions at different pH values. We observed that the stretching of CH(3) was shifted because of the direct interaction of the CH(3) group of methanol with the OH group of water, the change of free OH is more sensitive to pH than the cyclic dimmer and CH.O.
Spectrochim Acta A Mol Biomol Spectrosc 2008 Dec 01
PMID:Two-dimensional near-infrared correlation spectroscopy study the methanol in acidic pH region. 1838 47

The capacity to confirm the variety or origin and the estimation of sucrose, glucose, fructose of the citrus fruits are major interests of citrus juice industry. A rapid classification and quantification technique was developed and validated for simultaneous and nondestructive quantifying the sugar constituent's concentrations and the origin of citrus fruits using Fourier Transform Near-Infrared (FT-NIR) spectroscopy in conjunction with Artificial Neural Network (ANN) using genetic algorithm, Chemometrics and Correspondences Analysis (CA). To acquire good classification accuracy and to present a wide range of concentration of sucrose, glucose and fructose, we have collected 22 different varieties of citrus fruits from the market during the entire season of citruses. FT-NIR spectra were recorded in the NIR region from 1,100 to 2,500 nm using the fiber optic probe and three types of data analysis were performed. Chemometrics analysis using Partial Least Squares (PLS) was performed in order to determine the concentration of individual sugars. Artificial Neural Network analysis was performed for classification, origin or variety identification of citrus fruits using genetic algorithm. Correspondence analysis was performed in order to visualize the relationship between the citrus fruits. To compute a PLS model based upon the reference values and to validate the developed method, high performance liquid chromatography (HPLC) was performed. Spectral range and the number of PLS factors were optimized for the lowest standard error of calibration (SEC), prediction (SEP) and correlation coefficient (R(2)). The calibration model developed was able to assess the sucrose, glucose and fructose contents in unknown citrus fruit up to an R(2) value of 0.996-0.998. Numbers of factors from F1 to F10 were optimized for correspondence analysis for relationship visualization of citrus fruits based on the output values of genetic algorithm. ANN and CA analysis showed excellent classification of citrus according to the variety to which they belong and well-classified citrus according to their origin. The technique has potential in rapid determination of sugars content and to identify different varieties and origins of citrus in citrus juice industry.
Spectrochim Acta A Mol Biomol Spectrosc 2008 Dec 01
PMID:Determination of origin and sugars of citrus fruits using genetic algorithm, correspondence analysis and partial least square combined with fiber optic NIR spectroscopy. 1842 76


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