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Background: Periodontitis, as a common chronic infectious disease in dentistry, is mediated by the immune-inflammatory response to the accumulated periodontal pathogens in the periodontal tissues, which involves both innate and acquired immunity. Aims and objectives: To evaluate serum mineral micronutrients (Zn, Cu, Fe, and Mg) and their correlation with clinical parameters (gingival index, probing pocket depth, clinical attachment loss) in chronic periodontitis subjects. Materials and methods: A total of 100 subjects were enrolled. 50 were in the case group and 50 in the control group. The age of the subjects was between 30 and 60 years. The data was collected and analysed using SPSS software. An independent t -test was done. The chi-square test was done. P <0.05 was considered significant. Results: Mean Cu and Fe levels were significantly higher in the chronic periodontitis group in comparison to the control group, while mean Zn and Mg levels were significantly lower in the chronic periodontitis group in comparison to the control group. Conclusion: Serum zinc and magnesium levels showed a negative correlation with periodontal clinical parameters (gingival index, PPD, and clinical attachment loss). [ABSTRACT FROM AUTHOR]

A heterogeneous, inexpensive and eco-friendly graphene oxide (GO) catalyst empowered the formation of bioactive biscoumarin derivatives involving domino Knoevenagel–Michael condensation using 4-hydroxycoumarin and aromatic aldehydes in H2O: EtOH solvent system. The prepared GO was well characterized by Fourier transform infrared (FT-IR), X-ray diffraction spectroscopy (XRD), field emission scanning electron microscopy (FE-SEM), atomic force microscopy (AFM) and thermogravimetric analysis (TGA). In this efficient, green, and sustainable one-pot synthesis, the target products were obtained in excellent yields (76–97%) in short reaction time (10–20 min.) and the catalyst can be easily recoverable and reusable for five consecutive cycles. Moreover, the use of economical and easily available substrate, low catalyst loading, shorter reaction time, gram scale applicability and high atom economy are the additional advantages of this greener approach. The inhibitory activity of the synthesized compounds was tested against two species of Gram-negative bacteria (E.Coli MTCC 46 and P. aeruginosa MTCC 2488), two species of Gram-positive bacteria (S. aureus MTCC 6980 and B. megaterium MTCC) and fungus (A. niger MTCC 1344) using the broth microdilution method. The electron withdrawing substituents like -CN, –F, and –Cl exhibited excellent activity against gram negative bacteria as compared to gram positive bacteria. Additionally, in silico studies were carried out on the selected DNA gyrase (1KZN) and human lanosterol 14 alpha-demethylase CYP51 (3LD6) to study the docking interactions of the synthesized compounds. It was observed that out of all the docked compounds, 4e (−23.966 kcal/mol) and 4i (−24.976 kcal/mol) showed highest docking score against 1KZN and 3LD6 protein, respectively. [ABSTRACT FROM AUTHOR]

A greener, scalable and mild mechanochemical protocol has been developed using readily available aromatic aldehydes and o-phenylenediamine in the presence of urea nitrate catalyst to afford 1,2-disubstituted benzimidazoles in few seconds. The highly efficient urea nitrate catalyzed synthesis proceeded via carbonyl activation-cyclization-atmospheric oxidation pathway. The method involved short reaction time (20–30 s), solvent free, easy preparation of catalyst, recyclable catalyst, easy isolation, high yield (92%–99%) at room temperature. Green chemistry matrix of synthesized compounds exhibited low e-factor (0.11), high atom-economy (90.74%), high reaction mass efficiency (89.9%) and excellent eco-score (78.5%). The molecular docking study of all the synthesized compounds for antibacterial and centromere associated protein inhibitor activity gave potential hits via presence of high interaction pattern. Compound 3b (−26.7009 kJ/mol) and 3k (−25.0285 kJ/mol) exhibited highest docking score with the selected 2XCS and 1T5C proteins, respectively. [ABSTRACT FROM AUTHOR]

The correlated Pariser-Parr-Pople model Hamiltonian for interacting Pi-electrons is employed for calculating the two-photon absorption (TPA) cross section in trans-stilbene and its derivatives using a correction vector (CV) approach are presented. This study shows that bulky electron-donating of electron-withdrawing substituents, which can twist the stilbene molecule around the central double bond, could lead to molecules with very large TPA cross sections.

Background- Beta blockers are used for treating hypertension but few of them when taken in overdose can be fatal. Acebutolol is one such beta-adrenoreceptor blocking agent that is considered one of the most toxic beta blockers when taking overdose. Determination of postmortem interval is a common practice in medicolegal investigation. Objective: The present study was conducted to investigate the degradation pattern of cTnI with respect to time. Materials And Methods: Group 1 were anesthetized with Sodium pentobarbital (40 IP). The chest cavity was then quickly opened, and the heart was excised out. Group 2 (Asphxial Death) were sacrificed by clamping a tracheostomy tube. Group 3 (Acebutolol Death) were sacrificed by giving an oral lethal dose of Acebutolol (6620mg/kg). Incubation at 28° C for different time interval (0 hrs, 6 hrs, 12 hrs, 24hrs, 48 hrs, 72 hrs, 96 hrs and 100 hrs). The heart was then isolated and freezed at-80°C. The extraction of protein from tissue was optimized so as to stop or minimize the degradation of protein during the extraction process. The conventional method was used for extraction with slight modifications in the extraction buffer and an added step of carrying every step of the extraction process at low temperature (1-4°C) Results- The data clearly established that the degradation pattern of cTnI is different for all the three groups-Control, Acebutolol and Asphyxia. In case of Acebutolol the degradation of cTnI into its molecular fragments is at a much faster rate when compared to the Control and Asphyxia groups, The difference in degradation of cTnI is because Acebutolol is highly cardiotoxic, and its effect on cardiac tissues is high and immediate. Conclusion- The degradation of intact cTnI into smaller molecular fragments is also dependent upon temperature. In order to know more about the measurement of cTnI fragmentation for the determination of the postmortem interval, further investigations are necessary to understand more about the cTnI degradation pattern. [ABSTRACT FROM AUTHOR]

The present work addresses the solvatochromic shift of phenol blue (PB) dye. For this purpose the results of Car–Parrinello molecular dynamics (CPMD) simulations for PB in gas phase are compared with results obtained for PB in water from CPMD hybrid quantum mechanics-molecular mechanics (CPMD-QM/MM) calculations. The absorption spectra were obtained using the intermediate neglect of differential overlap/spectroscopic-configuration interaction (INDO/CIS) method and were calculated for a multitude of configurations of the trajectory. The calculated λmax for PB in gas phase was found to be about 535 nm, which is considerably lower than the λmax reported for PB in nonpolar solvents. Different solvation shells for PB in water have been defined based on the solute-all-atoms and solvent center of mass radial distribution function (g(rX–O)). The electronic excitation energies for PB computed in the presence of solvent molecules in an increasing number of solvation shells were calculated in a systematic way to evaluate their contributions to the solvatochrmic shift. The inclusion of solvent molecules in the hydration shell yields a λmax of 640 nm, which contributes to almost 78% of the solvatochromic shift. The inclusion of solvent molecules up to 10 Å in the g(rX–O) rdf yields a λmax of 670 nm which is in good agreement with the experimentally reported value of 654–684 nm. Overall, the present study suggests that the combined CPMD-QM/MM and INDO-CIS approach can be used successfully to model solvatochromic shifts of organic dye molecules. [ABSTRACT FROM AUTHOR]

Pyrylium dyes having the same basic chemical structure, differing only to a specific substituent, have been used as novel materials for multiphoton three-dimensional data storage. Electronic absorption spectra, two-photon and three-photon absorption properties of this class of pyrylium dyes, have been studied theoretically and compared to experimental results. The effects of the counteranion, the surrounding solvent, and electron releasing and electron withdrawing groups in specific positions of the basic structure have been explored in detail. It is argued that on grounds of the quality of experimental spectroscopic agreement, the computed two- and three-photon data may be used in pulse propagation simulations of three-dimensional recording in optical memories. [ABSTRACT FROM AUTHOR]

We demonstrate the prospects of computing two photon absorption cross sections of open-shell systems by applying recently developed spin-restricted time-dependent density functional response theory using the pyrrole radical as an example. The spin multiplicity effects on two photon absorption cross sections of this species are investigated for the doublet, quartet, and sextet states. It is found that irrespective of the exchange-correlation functional employed, the two photon cross sections increase with the increase in spin multiplicity. This result indicates that two photon cross sections of paramagnetic compounds can be controlled by manipulating their spin states and this opens new possibilities for design of hybrid magneto-optical materials. [ABSTRACT FROM AUTHOR]

This paper presents response theory based on a spin-restricted Kohn-Sham formalism for computation of time-dependent and time-independent nonlinear properties of molecules with a high spin ground state. The developed approach is capable to handle arbitrary perturbations and constitutes an efficient procedure for evaluation of electric, magnetic, and mixed properties. Apart from presenting the derivation of the proposed approach, we show results from illustrating calculations of static and dynamic hyperpolarizabilities of small Si(3n+1)H(6n+3) (n=0,1,2) clusters which mimic Si(111) surfaces with dangling bond defects. The results indicate that the first hyperpolarizability tensor components of Si(3n+1)H(6n+3) have an ordering compatible with the measurements of second harmonic generation in SiO2/Si(111) interfaces and, therefore, support the hypothesis that silicon surface defects with dangling bonds are responsible for this phenomenon. The results exhibit a strong dependence on the quality of basis set and exchange-correlation functional, showing that an appropriate set of diffuse functions is required for reliable predictions of the first hyperpolarizability of open-shell compounds. [ABSTRACT FROM AUTHOR]

The pressure dependence of the properties at room temperature in the solid phase of biphenyl is studied. Properties such as molecular conformation, radial distribution functions, lattice parameters, and volume are presented.