Photosensitive activity of fabricated core-shell composite nanostructured p-CuO@CuS/n-Si diode for photodetection applications.

Development of photo detectors based on different semiconducting materials with high performance has been in progress in recent past, however, there is a lot of difficulties in developing the more effective photo detectors-based devices with high responsivity, detectivity and quantum efficiency. Hence, we have synthesized pure CuS and CuO@CuS core-shell heterostructure based photo detectors with high performance by simple and cost-effective two-step chemical co-precipitation method. The phase purity of CuS and CuO@CuS composite was observed by XRD analysis and the result were verified with Raman spectroscopy studies. Sphere like morphology of pure CuS and core-shell structure formation of CuO@CuS are observed with scanning and transmission electron microscopes. The presence of expected elements has been confirmed with EDX elemental mapping. Light harvesting photodiodes were fabricated by using n-type silicon substrate through drop cost method. Photo sensitive parameters of fabricated diodes were analyzed by I-V characteristics. The p-CuO@CuS (1:1)/n-Si diode owned a maximum photosensitivity (Ps) ∼ 7.76 × 104 %, photoresponsivity (R) ∼ 798.61 mA/W, external quantum efficiency ( E Q E )∼309.66 % and specific detectivity (D*) ∼ 8.19 × 1011 Jones when compared to p-CuS/n-Si diode. The obtained results revealed that the core/shell heterostructure of CuO@CuS is the most appropriate for photo detection.

Spectroscopic and structural investigations on modafinil by FT-IR, FT-Raman, NMR, UV-Vis and DFT methods.

Chiral sulfoxide based smart drug modafinil were studied experimentally and theoretically. Vibrational spectra were recorded in the mid IR region and electronic spectra were recorded in UV-Visible region. The molecular geometry, vibrational spectra, magnetic spectra and electronic spectra were simulated using Density Functional Theory (DFT) employed with B3LYP/6-311++G(d,p) basis set. The molecular geometry optimization, vibrational frequencies, chemical shifts and solvent effect on electronic properties were reported. The intermolecular interactions have been studied by Hirshfeld surface analysis. There is good agreement was found between calculated and observed values, thereby to confirm the molecular structure of modafinil.

Chitosan-capped gold nanoparticles for indicating temperature abuse in frozen stored products.

The present study aimed to optimize the conditions for the synthesis of gold nanoparticles (AuNP) using chitosan and to assess its effectiveness as temperature threshold indication for frozen storage conditions. Chitosan concentration of 0.25% and temperature of 90 °C for 15 min was optimum for synthesizing AuNP. The maximum absorbance (λ max) was observed at 530 and 540 nm for 0.125% and 0.25% chitosan, respectively, indicating shifting of peak toward longer wavelengths (red shift) with increasing chitosan concentration indicating larger AuNPs. A prominent absorption peak at 1367 cm-1 by Fourier transform-infrared (FTIR) spectrum corresponding to C-C stretching of the glucosamine group of chitosan indicates the chitosan capping on the AuNP. Higher peak intensity and a peak shift toward shorter wavelength were observed for AuNPs exposed to frozen temperature abused conditions. Distinctly clear visible color variation from cherry red to gray indicates its application as temperature abuse indicator in frozen products.

Rare Earth Element (REE) Nd3+ Doped CeO2 Nanoparticles Using Aloe vera Leaf Extract: Structural, Optical and Antimicrobial Activity.

Pure and Nd-doped cerium oxides (CeO2, Ce0.075Nd0.025O and Ce0.050Nd0.050O) nanoparticles (NPs) were synthesized using Aloe vera leaf extract. X-ray powder diffraction studies were confirmed that synthesized pure and Nd3+ doped CeO2 NPs and were exhibited cubic structure. FE-SEM image exhibited pure and Nd3+ doped CeO2 NPs have spherical structure and Nd doped CeO2 NPs small pores were formed in the surface. EDAX spectral analysis used to identify the elemental compositions. FT-IR spectra shows various functional groups and were identified for pure and Nd3+ doped CeO2 NPs. UV-Vis spectra, absorption edges were observed at 314 nm, 324 nm and 357 nm for pure and Nd doped CeO2 NPs respectively. PL spectral analysis, small shift observed for emission of the CeO2 NPs values as compared to that of the Nd doped CeO2 NPs emission values. The antimicrobial studies were performed against a set of Gram positive (Staphylococcus aureus and Streptococcus pneumoniae) and Gram negative (Escherichia coli, Pseudomonas aeruginosa, Proteus vulgaris, Klebsiella pneumonia and Shigella dysenteriae) bacterial and fungal candida albicans strain.

A novel spectroscopic analysis to detect photochemical reaction of the bronchodilator - Doxofylline and its estimation in pharmaceutical formulation.

Photostability studies of drugs and drug products are an integral part of the product development process in the pharmaceutical industry. These studies are carried out to ensure quality, efficacy and safety of the formulated products during manufacture, storage and use. In this investigation, a novel spectroscopic approach has been adopted by employing the FTIR-ATR and UV/Visible techniques to detect the photochemical reactions of the drug Doxofylline, chemically designated as 7-(1, 3 dioxolane-2-yl methyl) theophylline, in its raw (pure) form. Significant changes were observed in terms of optical density of the absorption bands and a satisfactory analysis has been performed using ANOVA Statistics. It highlights the role of the photochemistry of drugs with respect to its spectral profiles and also explains photo physical processes. In addition; the drug compatibility study was also undertaken by using FTIR-ATR technique which indicated that there were no interactions occurring between the raw sample of the drug and the excipients used in the preparation of the pharmaceutical formulation. With this, UV-visible spectroscopic method was validated for the quantitative estimation of Doxofylline in pharmaceutical dosage forms and was performed with λmax at 274nm. Calibration curves were linear between the concentration range 10-50µg/ml. The various parameters such as linearity, precision, accuracy, recovery and specificity were studied according to ICH guidelines (Ahmed et al., 2016; Jain et al., 2011; ICH, 1996).

Improvement of Insulin Secretion and Pancreatic ß-cell Function in Streptozotocin-induced Diabetic Rats Treated with Aloe vera Extract.

BACKGROUND: Diabetes mellitus is a metabolic disorder characterized by chronic hyperglycemia. Plant extracts and their products are being used as an alternative system of medicine for the treatment of diabetes. Aloe vera has been traditionally used to treat several diseases and it exhibits antioxidant, anti-inflammatory, and wound-healing effects. Streptozotocin (STZ)-induced Wistar diabetic rats were used in this study to understand the potential protective effect of A. vera extract on the pancreatic islets. OBJECTIVE: The aim of the present study was to evaluate the A. vera extract on improvement of insulin secretion and pancreatic ß-cell function by morphometric analysis of pancreatic islets in STZ-induced diabetic Wistar rats. MATERIALS AND METHODS: After acclimatization, male Wistar rats, maintained as per the Committee for the Purpose of Control and Supervision of Experiments on Animals guidelines, were randomly divided into four groups of six rats each. Fasting plasma glucose and insulin levels were assessed. The effect of A. vera extract in STZ-induced diabetic rats on the pancreatic islets by morphometric analysis was evaluated. RESULTS: Oral administration of A. vera extract (300 mg/kg) daily to diabetic rats for 3 weeks showed restoration of blood glucose levels to normal levels with a concomitant increase in insulin levels upon feeding with A. vera extract in STZ-induced diabetic rats. Morphometric analysis of pancreatic sections revealed quantitative and qualitative gain in terms of number, diameter, volume, and area of the pancreatic islets of diabetic rats treated with A. vera extract when compared to the untreated diabetic rats. CONCLUSION: A. vera extract exerts antidiabetic effects by improving insulin secretion and pancreatic ß-cell function by restoring pancreatic islet mass in STZ-induced diabetic Wistar rats. SUMMARY: Fasting plasma glucose (FPG) and insulin levels were restored to normal levels in diabetic rats treated with Aloe vera extractIslets of pancreas were qualitatively and quantitatively restored to normalcy leading to restoration of FPG and insulin levels of diabetic rats treated with Aloe vera extractMorphometric analysis of pancreatic sections revealed quantitative and qualitative gain in terms of number, diameter, volume, and area of the pancreatic islets of diabetic rats treated with Aloe vera extract when compared to the untreated diabetic rats. Abbreviations Used:A. vera, FPG: Fasting plasma glucose, STZ: Streptozotocin, BW: Body weight.

DNA Repair Gene (XRCC1) Polymorphism (Arg399Gln) Associated with Schizophrenia in South Indian Population: A Genotypic and Molecular Dynamics Study.

This paper depicts the first report from an Indian population on the association between the variant Arg399Gln of XRCC1 locus in the DNA repair system and schizophrenia, the debilitating disease that affects 1% of the world population. Genotypic analysis of a total of 523 subjects (260 patients and 263 controls) revealed an overwhelming presence of Gln399Gln in the case subjects against the controls (P < 0.0068), indicating significant level of association of this nsSNP with schizophrenia; the Gln399 allele frequency was also perceptibly more in cases than in controls (p < 0.003; OR = 1.448). The results of the genotypic studies were further validated using pathogenicity and stability prediction analysis employing computational tools [I-Mutant Suite, iStable, PolyPhen2, SNAP, and PROVEAN], with a view toassess the magnitude of deleteriousness of the mutation. The pathogenicity analysis reveals that the nsSNP could be deleterious inasmuch as it could affect the functionality of the gene, and interfere with protein function. Molecular dynamics simulation of 60ns was performed using GROMACS to analyse structural change due to a mutation (Arg399Gln) that was never examined before. RMSD, RMSF, hydrogen bonds, radius of gyration and SASA analysis showedthe existence of asignificant difference between the native and the mutant protein. The present study gives astrong indication that the XRCC1 locus deserves serious attention, as it could be a potential candidatecontributing to the etio-pathogenesis of the disease.

Experimental and theoretical study of ornidazole.

The Fourier transform infrared (FT-IR) and the Fourier transform Raman (FT-Raman) spectra of the title molecule in solid phase were recorded in the region 4000-400 cm(-1) and 4000-100 cm(-1) respectively. The geometrical parameters and energies were investigated with the help of Density Functional Theory (DFT) employing B3LYP method and 6-31G (d, p) basis set. The analysis was supported by electrostatic potential maps and calculation of HOMO-LUMO. UV, FT-IR and FT-Raman spectra of ornidazole were calculated and compared with experimental results. Thermodynamic properties like entropy, heat capacity, have been calculated for the molecule. The predicted first hyperpolarizability also shows that the molecule might have a reasonably good non-linear optical (NLO) behavior. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis.

Phthalide Cardo Chain Extended Siloxane Core Skeletal Modified Polyimide/Multi-Walled Carbon Nanotube Nanocomposites.

A new type of siloxane core modified phthalide cardo chain based polyimide (PI) was successfully prepared from siloxane core dianhydride and ether linked phenolphthalein diamine moiety. This PI was further modified with different weight percentages of multi-walled carbon nanotubes (MWCNTs) to obtain MWCNT reinforced PI nanocomposites. The enhancement in the glass transition temperature and improved thermal stability could be afforded by the restrained motion of polymeric chain, caused from nanoreinforcement effect of MWCNTs. The successive increment in the concentration of MWCNTs resulted in augmented dielectric constant because of interfacial polarization of MWCNTs. This PI shows better solubility and low water uptake percentage of 0.42-0.58%. The morphological studies ascertain the molecular level dispersion of MWCNT throughout the PI matrix.

Design and Development of Allyl Terminal Triaryl Pyridine Core Skeletal Modified Benzoxazines Based Polybenzoxazine-Silica (PBZ-SiO2) Hybrid Nanocomposites.

A series of skeletal modified novel allyl terminal benzoxazines (BZ-als) have been successfully designed and developed using triaryl pyridine core diamines via conventional one-pot Mannich reaction. The polybenzoxazine-silica (PBZ-SiO2) nanocomposites were prepared by thermal ring-opening polymerization of benzoxazines with different weight percentages of 3-methacryloxypropyltrimethoxysilane through in-situ sol-gel method. The formation of hybrid nanocomposites was confirmed by FT-IR. The substantial enhancement in the glass transition temperature was remarked for PBZ-SiO2 hybrids than their respective neat PBZ systems. The dielectric constant of the nanocomposites was found decreased with an increment in the silica content. The shift in the characteristic absorption/emissions corresponding to the neat PBZs toward lower wave-length ascertains the successful formation of PBZ-SiO2 nanocomposites. The discernible phase behaviour observed morphological studies reveals the molecular-level dispersion of silica particles over the organic networks.

Parathyroid ectopia: development of a surgical algorithm based on operative findings.

OBJECTIVES: To study the incidence of ectopic parathyroid adenomata from a single surgical series, and to devise a surgical algorithm from the results to follow when an adenoma cannot initially be located. METHODS: A retrospective review was conducted of prospectively collected data. The study comprised all patients who underwent parathyroidectomy between June 2001 and February 2008 under the care of the senior author. A systematic surgical protocol was developed for locating ectopic superior and inferior parathyroid adenomata based on the order of incidence identified from the database. RESULTS: Parathyroid ectopia occurs in approximately 10 per cent of hyperparathyroidism cases. It is more common in superior than inferior parathyroid glands. The most common superior location is the right retroesophageal position and the most common inferior location is within the left thymic remnant. CONCLUSION: Prospective data collection and subsequent analysis can be used to develop a systematic surgical protocol to aid the localisation of ectopic enlarged parathyroid glands in the surgical management of hyperparathyroidism.

Molecular structure, spectroscopic characterization of (S)-2-Oxopyrrolidin-1-yl Butanamide and ab initio, DFT based quantum chemical calculations.

The experimental and theoretical spectra of (S)-2-Oxopyrrolidin-1-yl Butanamide (S2OPB) were studied. FT-IR and FT-Raman spectra of S2OPB in the solid phase were recorded and analyzed in the range 4000-450 and 5000-50 cm(-1) respectively. The structural and spectroscopic analyses of S2OPB were calculated using ab initio Hartree Fock (HF) and density functional theory calculations (B3PW91, B3LYP) with 6-31G(d,p) basis set. A complete vibrational interpretation has been made on the basis of the calculated Potential Energy Distribution (PED). The HF, B3LYP and B3PW91 methods based NMR calculation has been used to assign the (1)H NMR and (13)C NMR chemical shift of S2OPB. Comparative study on UV-Vis spectral analysis between the experimental and theoretical (B3PW91, B3LYP) methods and the global chemical parameters and local descriptor of reactivity through the Fukui function were performed. Finally the thermodynamic properties of S2OPB were calculated at different temperatures and the corresponding relations between the properties and temperature were also studied.

Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.

In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4000-50 cm(-1) and 4000-450 cm(-1) respectively for 4-(6-methoxynaphthalen-2-yl) butan-2-one (abbreviated as 4MNBO) molecule. Theoretical calculations were performed by density functional theory (DFT/B3LYP) method using 6-311G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and calculated wavenumber value of most of the fundamentals were very small. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The UV-Vis spectrum was recorded in the methanol solution. The energy, wavelength and oscillator's strength were calculated by Time Dependent Density Functional Theory (TD-DFT) and matched to the experimental findings. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Thermodynamic properties of 4MNBO at different temperature have been calculated. The molecular electrostatic potential surface (MESP) and Frontier molecular orbital's (FMO's) analysis were investigated using theoretical calculations.

Structural and vibrational spectroscopic studies on charge transfer and ionic hydrogen bonding interactions of melaminium benzoate dihydrate.

Single crystals of melaminium benzoate dihydrate (MBDH) have been grown from aqueous solution by the slow solvent evaporation method at room temperature. Crystalline nature of the grown crystal has been confirmed by X-ray powder diffraction studies. The optimized geometry, frequency and intensity of the vibrational bands of MBDH were obtained by the Hartree-Fock and density functional theory using B3LYP/cam-B3LYP with 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with the experimental FT-IR and FT-Raman spectral values. The obtained vibrational wavenumbers and optimized geometric parameters are found to be in good agreement with the experimental data. UV-Visible spectrum was recorded in the region 200-400 nm and the electronic properties, HOMO-LUMO energies and other related electronic parameters are calculated. The isotropic chemical shifts computed by (1)H and (13)C NMR analysis also show good agreement with experimental observation. Natural bond orbital (NBO) analysis has been performed on MBDH compound to analyze the stability of the molecule arising from hyperconjugative interactions and charge delocalization. Molecular electrostatic potential surface (MEP) has also been performed by DFT/cam-B3LYP method with 6-311++G(d,p) basis set. Differential scanning calorimetric measurements performed on the powder sample indicate the phase transition point approximately at 368 and 358K for heating and cooling, respectively.

Synthesis, characteristics and antimicrobial activity of ZnO nanoparticles.

The utilization of various plant resources for the bio synthesis of metallic nano particles is called green technology and it does not utilize any harmful protocols. Present study focuses on the green synthesis of ZnO nano particles by Zinc Carbonate and utilizing the bio-components of powder extract of dry ginger rhizome (Zingiber officinale). The ZnO nano crystallites of average size range of 23-26 nm have been synthesized by rapid, simple and eco friendly method. Zinc oxide nano particles were characterized by using X-ray diffraction (XRD), Scanning Electron Microscope (SEM), Energy Dispersive X-ray spectroscopy (EDX). FTIR spectra confirmed the adsorption of surfactant molecules at the surface of ZnO nanoparticles and the presence of ZnO bonding. Antimicrobial activity of ZnO nano particles was done by well diffusion method against pathogenic organisms like Klebsiella pneumonia, Staphylococcus aureus and Candida albicans and Penicillium notatum. It is observed that the ZnO synthesized in the process has the efficient antimicrobial activity.

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the (13)C and (1)H NMR chemical shifts of Carbamazepine.

Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide.

Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide (MPET) are investigated. From conformational analysis the examination of the positions of a molecule taken and the energy changes is observed. The docking studies of the ligand MPET with target protein showed that this is a good molecule which docks well with target related to HMG-CoA. Hence MPET can be considered for developing into a potent anti-cholesterol drug. MEP assists in optimization of electrostatic interactions between the protein and the ligand. The MEP surface displays the molecular shape, size and electrostatic potential values. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d, p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values.

Combined spectroscopic and DFT studies on 6-bromo-4-chloro-3-formyl coumarin.

The FTIR and FT-Raman spectra of 6-bromo-4-chloro-3-formyl coumarin (6B4C3FC) have been recorded in the region 4000-400 and 4000-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands were obtained by the density functional theory (DFT) using 6-31G(d,p) basis set. The harmonic vibrational frequencies were scaled and compared with experimental values. The observed and the calculated frequencies were found to be in good agreement. The UV-Visible spectrum was also recorded and compared with the theoretical values. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The first order hyperpolarizability (ß0) of 6B4C3FC is 21 times greater than that of urea. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. Information about the charge density distribution of the molecule and its chemical reactivity has been obtained by mapping molecular electrostatic potential surface. In addition, the non-linear optical properties were discussed from the dipole moment values and the excitation wavelength in the UV-Visible region.