Experimental and Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L.

In biomedical applications, Cu2O nanoparticles are of great interest. The bioengineered route is eco-friendly for the synthesis of nanoparticles. Therefore, in the present study, there is an attempt to synthesis Cu2O nanoparticles using Datura metel L. The synthesized nanoparticles were characterized by UV-Vis, XRD, and FT-IR. UV-Vis results suggest the presence of hyoscyamine, atropine in Datura metel L, and also, nanoparticles formation has been confirmed by the presence of absorption peak at 790 nm. The average crystallite size (19.56 nm) was obtained by XRD. FT-IR was also used to confirm the different functional groups. Fourier Power Spectrum was also employed to examine the synthesized nanomaterials spectrum data to emphasize the peak of the prominent frequencies. Density functional theory (DFT) was also utilized to assess the energy of the substance over time, which appears to indicate a stable molecule. Furthermore, calculated energies, thermodynamic properties (such as enthalpies, entropies, and Gibbs-free energies), modeled structures of complexes, crystals, and clusters, and predicted yields, rates, and regio- and stereospecificity of reactions were all in good agreement with experimental results. Overall, the results show that the successful production of Cu2O nanoparticles with Datura metel L. corresponds to theoretical research.

Thermoluminescence Studies of ß and γ-Irradiated Geological Materials for Environment Monitoring.

In the present report, thermally stimulated luminescence (TSL) of quartz and limestone samples irradiated with ß and γ-rays has been investigated. Herein the formation of trap depths and calculation of kinetic parameters of ß and γ - irradiated quartz and limestone samples were studied through thermoluminescence (TL) glow curve analyses. The quartz and limestone samples were collected from various sites of Chhattisgarh (Patharia and Dalli-Rajhara mines). The collected raw samples were annealed at 400 °C. The phase formation of collected samples is confirmed by X-ray diffraction studies. The grain sizes of the samples are determined by using Debye-Scherrer formula. TL glow curves of the collected samples were recorded for various doses of ß and γ-rays. Kinetic parameters such as order of kinetics frequency factor and trap depth were calculated by employing CGCD methods. A comparative study on the TL properties of the geological materials under ß and γ-irradiation was done. The trap model analysis was executed to determine the nature of traps responsible for dominant TL peaks of ß and γ-irradiated limestone and quartz samples.

Fracto-mechanoluminescence induced by impulsive deformation of II-VI semiconductors.

When II-VI semiconductors are fractured, initially the mechanoluminescence (ML) intensity increases with time, attains a maximum value Im at a time tm, at which the fracture is completed. After tm, the ML intensity decreases with time, Im increase linearly with the impact velocity v0 and IT initially increase linearly with v0 and then it attains a saturation value for a higher value of v0. For photoluminescence, the temperature dependence comes mainly from luminescence efficiency, ηo; however, for the ML excitation, there is an additional factor, rt dependent on temperature. During fracture, charged dislocations moving near the tip of moving cracks produce intense electric field, causes band bending. Consequently, tunneling of electrons from filled electron traps to the conduction band takes place, whereby the radiative electron-hole recombination give rise to the luminescence. In the proposed mechanism, expressions are derived for the rise, the time tm corresponding to the ML intensity versus time curve, the ML intensity Im corresponding to the peak of ML intensity versus time curve, the total fracto-mechanoluminescence (FML) intensity IT, and fast and slow decay of FML intensity of II-VI semiconductors. The FML plays a significant role in understanding the processes involved in biological detection, earthquake lights and mine failure.

Promoter G-Quadruplex Binding Styryl Benzothiazolium Derivative for Applications in Ligand Affinity Ranking and as Ethidium Bromide Substitute in Gel Staining.

Fluorescent compounds that can preferentially interact with certain nucleic acids are of great importance in new drug discovery in a multitude of functions including fluorescence-based displacement assays and gel staining. Here, we report the discovery of an orange emissive styryl-benzothiazolium derivative (compound 4) which interacts preferentially with Pu22 G-quadruplex DNA among a pool of nucleic acid structures containing G-quadruplex, duplex, and single-stranded DNA structures as well as RNA structures. Fluorescence-based binding analysis revealed that compound 4 interacts with Pu22 G-quadruplex DNA in a 1:1 DNA to ligand binding stoichiometry. The association constant (Ka) for this interaction was found to be 1.12 (±0.15) × 106 M-1. Circular dichroism studies showed that the binding of the probe does not cause changes in the overall parallel G-quadruplex conformation; however, signs of higher-order complex formation were seen in the form of exciton splitting in the chromophore absorption region. UV-visible spectroscopy studies confirmed the stacking nature of the interaction of the fluorescent probe with the G-quadruplex which was further complemented by heat capacity measurement studies. Finally, we have shown that this fluorescent probe can be used toward G-quadruplex-based fluorescence displacement assays for ligand affinity ranking and as a substitute for ethidium bromide in gel staining.

Nile Blue: A Red-Emissive Fluorescent Dye That Displays Differential Self-Assembly and Binding to G-Quadruplexes.

Nile Blue (NB) is a red-emissive dye that is well-known for imaging and staining applications. In this work, we describe the interaction of NB with various types of G-quadruplexes belonging to different topologies, molecularities, and conformations. Using spectroscopic techniques, we have determined the preferential binding of NB to c-Myc G-quadruplex and the other aspects of its binding. Concentration- and temperature-dependent studies showed that NB exists in a dynamic equilibrium between monomeric and H-aggregated states, which could be modulated by the addition of external agents such as anionic surfactants. NB displayed differential self-assembly with different types of G-quadruplex and duplex DNAs modulating its dynamic equilibrium between the monomeric and H-aggregated states. Fluorescence-based displacement studies revealed a 1:1 binding stoichiometry upon interaction with c-Myc G-quadruplex and an association constant of Kapp = 6.7 × 106 M-1. Circular dichroism studies indicated that NB does not cause changes in the overall conformation of either G-quadruplexes or duplexes; however, it does indicate nucleic acid-dependent self-assembly at higher concentrations. Heat capacity measurement showed a more negative change when compared to that in DNA duplex, indicating more burial of the polar surface area by NB to the G-quadruplex host.

Fragment-Based Design of Small Molecules to Study DNA Minor Groove Recognition.

DNA-protein interactions are ubiquitous in cellular processes. Impeding unwanted nucleic acid interactions and protein recognition have therapeutic implications. Therefore, new chemical scaffolds and studies related to their structural basis of nucleic acid recognition are essential for developing high-affinity DNA binders. In this study, we have employed a fragment-based strategy to design and synthesize benzimidazole-guanidinium hybrid compounds and study the individual fragment's role in imparting selectivity and specificity in DNA recognition. The fragments were extensively studied using thermal denaturation, circular dichroism, UV-vis absorption spectroscopy, and molecular docking techniques. The results indicate an interdependent role of the benzimidazole core, polar ends, and the DNA composition in imparting sequence-selective binding of the benzimidazole-guanidinium hybrid compounds in the DNA minor groove. Circular dichroism and molecular docking studies indicated minor groove binding analogous to classical minor groove binders such as DAPI and Hoechst 33258. Thermal denaturation studies indicated that the best binder (compound 8) gave similar thermal stabilization to B-DNA as given by DAPI.

Preferential Recognition of Human Telomeric G-Quadruplex DNA by a Red-Emissive Molecular Rotor.

The development of new fluorescent molecules for the recognition of specific G-quadruplex DNA structures has attracted wide attention due to their diverse roles in drug design, sensing, and cellular probing. In this work, we report the discovery of a red-emissive styryl quinolinium-based molecular rotor (compound 1), which recognizes human telomeric G-quadruplex with a distinct preference over DNA duplexes. Optical spectroscopy (UV-vis and circular dichroism)-based experiments indicated discernible interaction of compound 1 with the human telomeric DNA G-quadruplex with features of stacking interactions. Fluorescence-based Job's plot revealed a 1:1 binding stoichiometry between compound 1 and the human telomeric DNA G-quadruplex, and subsequent titration experiments showed micromolar affinities (Ka = 0.51 × 106 M-1). Molecular docking experiments showed interactions of compound 1 in the grooves of the quadruplex. Finally, we provide the application of compound 1 as a reporter molecule in the fluorescence displacement experiments, which showed its ability to act as a fluorescent probe compatible with ligands having aromatic cores.

Predictive Model of Listeria monocytogenes Growth in Queso Fresco.

Listeria monocytogenes is a hardy psychrotrophic pathogen that has been linked to several cheese-related outbreaks in the United States, including a recent outbreak in which a fresh cheese (queso fresco) was implicated. The purpose of this study was to develop primary, secondary, and tertiary predictive models for the growth of L. monocytogenes in queso fresco and to validate these models using nonisothermal time and temperature profiles. A mixture of five strains of L. monocytogenes was used to inoculate pasteurized whole milk to prepare queso fresco. Ten grams of each fresh cheese sample was vacuum packaged and stored at 4, 10, 15, 20, 25, and 30°C. From samples at each storage temperature, subsamples were removed at various times and diluted in 0.1% peptone water, and bacteria were enumerated on Listeria selective agar. Growth data from each temperature were fitted using the Baranyi model as the primary model and the Ratkowsky model as the secondary model. Models were then validated using nonisothermal conditions. The Baranyi model was fitted to the isothermal growth data with acceptable goodness of fit statistics (R2 = 0.928; root mean square error = 0.317). The Ratkowsky square root model was fitted to the specific growth rates at different temperatures (R2 = 0.975). The tertiary model developed from these models was validated using the growth data with two nonisothermal time and temperature profiles (4 to 20°C for 19 days and 15 to 30°C for 11 days). Data for these two profiles were compared with the model prediction using an acceptable prediction zone analysis; >70% of the growth observations were within the acceptable prediction zone (between -1.0 and 0.5 log CFU/g). The model developed in this study will be useful for estimating the growth of L. monocytogenes in queso fresco. These predictions will help in estimation of the risk of listeriosis from queso fresco under extended storage and temperature abuse conditions.

Fluorescence based metabisulfite sensing: New aspects of ion sensing by a styryl benzothiazolium dye and understanding nitrite interference.

Detection of specific ions using fluorescent probes has relevance in several areas of therapeutics development and environmental science. Here, we provide new perspectives to the sensing of a styryl benzothiazolium-based fluorescent compound 1 and report that sensing properties are for sulfite ions in general with highest preference for metabisulfite ions (S2O52-) adding to its previously determined role as a bisulfite ion sensor. This probe exhibits its sensing action via an addition reaction in which the styryl double bond gets reduced. The interference studies highlighted that the sequence of addition of nitrite and metabisulfite has a bearing on the overall interference outcome. Spectroscopic studies revealed that the order of preferential sensing of sulfites and sulfide ion is S2O52- > HSO3- > SO32- > S2-. Although this probe displays robust sensing on its own through fluorescence quenching, its fluorescence emission can be enhanced at much lower concentrations in the presence of a G-quadruplex DNA without compromising the outcome of the sensing.