HR-TEM and FT-Raman dataset of the caffeine interacted Phe-Phe peptide nanotube for possible sensing applications.
Ontology highlight
ABSTRACT:
SUBMITTER: Narayanan AL
PROVIDER: S-EPMC5758923 | biostudies-literature |
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:The presented data are related with our paper entitled "14-3-3-zeta participates in TLR3-mediated TICAM-1 signal-platform formation" (Funami et al., 2016) [1]. These data show the proteins which specifically bind to the activated (oligomerized) TICAM-1. Fifty-three proteins were identified as specifically interacted with oligomerized TICAM-1. Mutant TICAM-1 cannot form the active oligomer, so the proteins interacted with mutant TICAM-1 are dispensable for TICAM-1-signaling. Among 53 proteins, 14-3-3-zeta specifically interacts with oligomerized TICAM-1 to corroborate TICAM-1 signalosome.
| S-EPMC4949732 | biostudies-literature
Project description:We have studied the Fourier Transform Infrared (FT-IR) and the Fourier transform Raman (FT-Raman) spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT) with a B3LYP/6-31G (d, p) level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p) can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra.
| S-EPMC5872050 | biostudies-literature
Project description:Pollen studies are important for the assessment of present and past environment, including biodiversity, sexual reproduction of plants and plant-pollinator interactions, monitoring of aeroallergens, and impact of climate and pollution on wild communities and cultivated crops. Although information on chemical composition of pollen is of importance in all of those research areas, pollen chemistry has been rarely measured due to complex and time-consuming analyses. Vibrational spectroscopies, coupled with multivariate data analysis, have shown great potential for rapid chemical characterization, identification and classification of pollen. This study, comprising 219 species from all principal taxa of seed plants, has demonstrated that high-quality Raman spectra of pollen can be obtained by Fourier transform (FT) Raman spectroscopy. In combination with Fourier transform infrared spectroscopy (FTIR), FT-Raman spectroscopy is obtaining comprehensive information on pollen chemistry. Presence of all the main biochemical constituents of pollen, such as proteins, lipids, carbohydrates, carotenoids and sporopollenins, have been identified and detected in the spectra, and the study shows approaches to measure relative and absolute content of these constituents. The results show that FT-Raman spectroscopy has clear advantage over standard dispersive Raman measurements, in particular for measurement of pollen samples with high pigment content. FT-Raman spectra are strongly biased toward chemical composition of pollen wall constituents, namely sporopollenins and pigments. This makes Raman spectra complementary to FTIR spectra, which over-represent chemical constituents of the grain interior, such as lipids and carbohydrates. The results show a large variability in pollen chemistry for families, genera and even congeneric species, revealing wide range of reproductive strategies, from storage of nutrients to variation in carotenoids and phenylpropanoids. The information on pollen's chemical patterns for major plant taxa should be of outstanding value for various studies in plant biology and ecology, including aerobiology, palaeoecology, forensics, community ecology, plant-pollinator interactions, and climate effects on plants.
| S-EPMC7136416 | biostudies-literature
Project description:Mild steel (MS) corrosion inhibiting aptitude of 4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}aniline (PPMA), is presented [1], [2], [3] in this data set. Explorations of synthesized PPMA are carried out by FT-IR spectral analysis, nuclear magnetic resonance (NMR) and high resolution scanning electron microscopy (HR-SEM). The inhibition activity is investigated by potentio-dynamic method. The FT-IR and NMR results revealed that structure. These data sets are ideal tool for the applications like physical and chemical-engineering field.
| S-EPMC8554451 | biostudies-literature
Project description:Squamocin, an annonaceous acetogenin has been experimentally isolated and characterized in the solid state using the FT-IR and FT-Raman spectra and in methanol solution by UV-visible spectrum. The main bands observed were assigned combining the IR and Raman spectra with hybrid functional B3LYP/6-31G? calculations. Structural, electronic and topological properties were predicted at the same level of theory for the most stable conformer of squamocin in gas phase and methanol solution. A corrected solvation energy value of -147.54 kJ/mol was predicted for squamocin in methanol while the atomic population natural (NPA) charges evidence higher values on O atoms of R2 and R3 rings, as compared with the corresponding to lactone ring. Mapped MEP surfaces suggest that nucleophilic regions are located on the O atoms of three rings and of OH bonds belonging to side chain, in agreement with the higher charges values evidenced on these O atoms while electrophilic regions are predicted on the H atoms of OH groups. High stabilities of squamocin in both media was revealed by AIM studies while only in methanol solution by NBO calculations. The expansion of volume and the higher dipole moment in methanol suggest a clear solvation of squamocin by solvent molecules. Gap values have evidenced that squamocin is most reactive in methanol while that its large aliphatic chain produces an increases the reactivity of this ?-lactone, as compared with ascorbic acid lactone. Reasonable concordances among the predicted UV-visible and IR, Raman spectra with the corresponding experimental ones were found.
| S-EPMC7279733 | biostudies-literature
Project description: Not available
| EMPIAR-10754 | biostudies-other
Project description:The COVID-19 pandemic has established an unparalleled necessity to rapidly find effective treatments for the illness; unfortunately, no specific treatment has been found yet. As this is a new emerging chaotic situation, already existing drugs have been suggested to ameliorate the infection of SARS-CoV-2. The consumption of caffeine has been suggested primarily because it improves exercise performance, reduces fatigue, and increases wakefulness and awareness. Caffeine has been proven to be an effective anti-inflammatory and immunomodulator. In airway smooth muscle, it has bronchodilator effects mainly due to its activity as a phosphodiesterase inhibitor and adenosine receptor antagonist. In addition, a recent published document has suggested the potential antiviral activity of this drug using in silico molecular dynamics and molecular docking; in this regard, caffeine might block the viral entrance into host cells by inhibiting the formation of a receptor-binding domain and the angiotensin-converting enzyme complex and, additionally, might reduce viral replication by the inhibition of the activity of 3-chymotrypsin-like proteases. Here, we discuss how caffeine through certain mechanisms of action could be beneficial in SARS-CoV-2. Nevertheless, further studies are required for validation through in vitro and in vivo models.
| S-EPMC8196824 | biostudies-literature
Project description:Caffeine is one of the most studied supplements in the world. Studies correlate its use to increased exercise performance in endurance activities, as well as its possible ergogenic effects for both intermittent and strength activities. Recent findings show that caffeine may increase or decrease exercise performance. These antagonist responses may occur even when using the same dosage and for individuals with the same characteristics, making it challenging to explain caffeine's impact and applicability. This review article provides an analytic look at studies involving the use of caffeine for human physical performance, and addresses factors that could influence the ergogenic effects of caffeine on different proposed activities. These factors subdivide into caffeine effects, daily habits, physiological factors, and genetic factors. Each variable has been focused on by discussions to research related to caffeine. A better understanding and control of these variables should be considered in future research into personalized nutritional strategies.
| S-EPMC7739593 | biostudies-literature
Project description:Ribavirin, a triazole derivative has a wide application in the medical field as an antiviral drug. In the present work, a quantum chemical approach was followed to study the vibrational modes and the reactivity. Experimental techniques of FT-IR, FT-Raman were used to study the vibrational spectrum. A complete vibrational analysis was carried out and assignments of the fundamental modes were proposed. Molecular electrostatic potential, frontier molecular orbitals, electronic localization function and fukui functions were analyzed by using wavefunction analyser, Multiwfn 3.4.1 to study the chemical reactivity. Band gap energy of the title molecule is found to be 6.01?eV, as calculated from the HOMO-LUMO energies. The intermolecular charge transfer within the molecule was confirmed from the charge transfer interactions. Molecular docking studies were carried out to study the biological activity of the compound. Viral target proteins such as Dengue and Hepatitis C were chosen and the respective docking parameters were calculated. Graphical abstract Image, graphical abstract
| S-EPMC7148669 | biostudies-literature
Project description:Controlling thickness and tightness of surface passivation shells is crucial for many applications of core-shell nanoparticles (NP). Usually, to determine shell thickness, core and core/shell particle are measured individually requiring the availability of both nanoobjects. This is often not fulfilled for functional nanomaterials such as many photoluminescent semiconductor quantum dots (QD) used for bioimaging, solid state lighting, and display technologies as the core does not show the application-relevant functionality like a high photoluminescence (PL) quantum yield, calling for a whole nanoobject approach. By combining high-resolution transmission electron microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS), a novel whole nanoobject approach is developed representatively for an ultrabright oleic acid-stabilized, thick shell CdSe/CdS QD with a PL quantum yield close to unity. The size of this spectroscopically assessed QD, is in the range of the information depth of usual laboratory XPS. Information on particle size and monodispersity were validated with dynamic light scattering (DLS) and small angle X-ray scattering (SAXS) and compared to data derived from optical measurements. In addition to demonstrating the potential of this novel whole nanoobject approach for determining architectures of small nanoparticles, the presented results also highlight challenges faced by different sizing and structural analysis methods and method-inherent uncertainties.
| S-EPMC7692488 | biostudies-literature