/pdf/synthesis-molecular-conformation-vibrational-and-electronic-3lyrc3d8ys.pdf

Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: A combined experimental and theoretical analysis

DFT (LSDA, B3LYP and B3PW91) comparative vibrational spectroscopic analysis of α-acetonaphthone

Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene.

FTIR and Raman spectra, electronic spectra and normal coordinate analysis of N,N-dimethyl-3-phenyl-3-pyridin-2-yl-propan-1-amine by DFT method.

Ab initio prediction of vibrational spectra: a database approach

FTIR, FT-Raman, scaled quantum chemical studies of the structure and vibrational spectra of 1,5-dinitronaphthalene.

The solid phase FTIR and FT-Raman spectra of 1-methoxynaphthalene (MN) have been recorded in the regions 4000- 50 and 3500-100 cm -1 , respectively. The spectra have been carried out for the molecule of the title compound using the fundamental modes of vibration observed in infrared and Raman spectroscopy and interpreted with the aid of normal coordinate analysis (NCA). The vibrational modes are classified into Aand A " irreducible representations and distributed as Γvib = 41 A ' (in-plane) + 19A " (out-of-plane) based on C s point group symmetry associated with the structure. A systematic set of symmetry coordinates has been constructed. Wilson's F-G matrix method has been adopted for the normal coordinate analysis. A reasonable set of potential constants evaluated for this molecule has been compared with those of related molecules and are in the characteristic range. The potential energy distribution (PED) has been evaluated using the vibrational spectral data and molecular parameters. A satisfactory vibrational band assignment has been made by using the FTIR and FT Raman spectra of the compound.

http://nopr.niscair.res.in/bitstream/123456789/7642/1/IJPAP%2048%284%29%20245-250.pdf

Vibrational spectral analysis of 1-methoxynaphthalene

Salmonella is the most common cause of gastroenteritis in the world. Over the past 5 years, whole-genome analysis has led to the high-resolution characterization of clinical and foodborne Salmonella responsible for typhoid fever, foodborne illness or contamination of the agro-food chain. Whole-genome analyses are simplified by the availability of high-quality, complete genomes for mapping analysis and for calculating the pairwise distance between genomes, but unfortunately some difficulties may still remain. For some serovars, the complete genome is not available, or some serovars are polyphyletic and knowing the serovar alone is not sufficient for choosing the most appropriate reference genome. For these serovars, it is essential to identify the genetically closest complete genome to be able to carry out precise genome analyses. In this study, we explored the genomic proximity of 650 genomes of the 58 Salmonella enterica subsp. enterica serovars most frequently isolated in humans and from the food chain in the United States (US) and in Europe (EU), with a special focus on France. For each serovar, to take into account their genomic diversity, we included all the multilocus sequence type (MLST) profiles represented in EnteroBase with 10 or more genomes (on 19 July 2021). A phylogenetic analysis using both core- and pan-genome approaches was carried out to identify the genomic proximity of all the Salmonella studied and 20 polyphyletic serovars that have not yet been described in the literature. This study determined the genetic proximity between all 58 serovars studied and revealed polyphyletic serovars, their genomic lineages and MLST profiles. Finally, we enhanced the open-access databases with 73 new genomes and produced a list of high-quality complete reference genomes for 48 S. enterica subsp. enterica serovars among the most isolated in the US, EU, and France.

/pdf/polyphyly-in-widespread-salmonella-enterica-serovars-and-jtfvash4.pdf

Polyphyly in widespread Salmonella enterica serovars and using genomic proximity to choose the best reference genome for bioinformatics analyses

Background: Immunogenicity refers to the inherent ability of a molecule to stimulate an immune response. Aggregates are one of the major risk factors for the undesired immunogenicity of therapeutic antibodies (Ab) and may ultimately result in immune-mediated adverse effects. For Ab delivered by inhalation, it is necessary to consider the interaction between aggregates resulting from the instability of the Ab during aerosolization and the lung mucosa. The aim of this study was to determine the impact of aggregates produced during aerosolization of therapeutic Ab on the immune system. Methods: Human and murine immunoglobulin G (IgG) were aerosolized using a clinically-relevant nebulizer and their immunogenic potency was assessed, both in vitro using a standard human monocyte-derived dendritic cell (MoDC) reporter assay and in vivo in immune cells in the airway compartment, lung parenchyma and spleen of healthy C57BL/6 mice after pulmonary administration. Results: IgG aggregates, produced during nebulization, induced a dose-dependent activation of MoDC characterized by the enhanced production of cytokines and expression of co-stimulatory markers. Interestingly, in vivo administration of high amounts of nebulization-mediated IgG aggregates resulted in a profound and sustained local and systemic depletion of immune cells, which was attributable to cell death. This cytotoxic effect was observed when nebulized IgG was administered locally in the airways as compared to a systemic administration but was mitigated by improving IgG stability during nebulization, through the addition of polysorbates to the formulation. Conclusion: Although inhalation delivery represents an attractive alternative route for delivering Ab to treat respiratory infections, our findings indicate that it is critical to prevent IgG aggregation during the nebulization process to avoid pro-inflammatory and cytotoxic effects. The optimization of Ab formulation can mitigate adverse effects induced by nebulization.

/pdf/aggregates-associated-with-instability-of-antibodies-during-2zqt9kq8.pdf

Aggregates Associated with Instability of Antibodies during Aerosolization Induce Adverse Immunological Effects

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FTIR, FT-Raman, scaled quantum chemical studies of the structure and vibrational spectra of 1,5-dinitronaphthalene.

Vibrational spectral analysis of 1-methoxynaphthalene

Polyphyly in widespread Salmonella enterica serovars and using genomic proximity to choose the best reference genome for bioinformatics analyses

Aggregates Associated with Instability of Antibodies during Aerosolization Induce Adverse Immunological Effects