Band 8, Heft 6

Cyclobutane and its halo-substituted derivatives and its heteroatom doped derivatives have been extensively investigated in this study because of the vast applications and interesting chemistry associated with them, the vibrational assignments, Natural Bond Orbital (NBO) analysis, Conceptual Density Functional Theory, Quantum Mechanical Descriptors and Molecular Electrostatic Potential (MEP) analysis have been explored in this study. The corresponding wavenumbers of the studied compounds have as well been assigned by Potential Energy Distribution analysis. Several inter and intramolecular hyperconjugative interactions within the studied compounds have been revealed by the NBO analysis with a confirmation of geometric hybridization and electronic occupancy. The compounds reactivity was observed to decrease down the halo group in manners such as the stability, both were observed to decrease from azetidine to thietane. The distribution of charge was observed to be affected by the ring substituent as observed from the charge population analysis; in addition, adjacent atoms are very much affected by the inherent properties of the substituted atoms. The NBO result suggests that the molecules are stabilized by lone pair delocalization of electrons from the substituted atoms and molecular electrostatic potential (MEP) studies revealed that substituted halogens and doped heteroatoms are important and most probable sites of electrostatic interactions.

A strategy for the design of a hydrogen supply chain (HSC) network in Germany incorporating the uncertainty in the hydrogen demand is proposed. Based on univariate sensitivity analysis, uncertainty in hydrogen demand has a very strong impact on the overall system costs. Therefore we consider a scenario tree for a stochastic mixed integer linear programming model that incorporates the uncertainty in the hydrogen demand. The model consists of two configurations, which are analyzed and compared to each other according to production types: water electrolysis versus steam methane reforming. Each configuration has a cost minimization target. The concept of value of stochastic solution (VSS) is used to evaluate the stochastic optimization results and compare them to their deterministic counterpart. The VSS of each configuration shows significant benefits of a stochastic optimization approach for the model presented in this study, corresponding up to 26% of infrastructure investments savings.

The goal of this work was the study of drug-excipient interactions of ternary mixtures between diclofenac sodium when introduced with excipients commonly explored in solid dosage formulas such as microcrystalline cellulose and stearic acid obtained by three methods. Differential scanning calorimetry (DSC) (DSC), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and the structural characterization technique of diffraction (XRPD) were used to investigate the characterization and potential physical and chemical interactions of solid products of diclofenac sodium with excipients prepared by different methods. This work revealed a possible interaction between diclofenac sodium, microcrystalline cellulose, and stearic acid in mixture prepared by microwave irradiation also; it was found compatibility for ternary mixtures prepared by physical mixture and co evaporation methods. Results of this study can be useful in the development of the method of preparation and select adequate excipients with suitable compatibility.

Tragia benthamii (TBM) commonly called the climbing nettle is a tropical plant claimed to have numerous anti inflammatory effects in sub Saharan African ethnomedicine which lacks scientific evidence. Aqueous extracts of TBM were further prepurified on a RP-C18 parked solid phase system to obtain 20% aqueous fraction. This fraction was enzymatically and chemically analyzed (by MALDI TOF MS and MS/MS) to contain interesting low molecular weight cysteine-rich stable peptides within the range of 2.5–3.2 KDa. The 20% aqueous fraction was further tested in vivo using carrageenan-induced foot edema (acute inflammation) in seven-day old chicks with diclofenac as reference drug. The cytotoxicity of this active fraction was investigated using the brine shrimp lethality assay. The brine shrimp cytotoxicity assay produced LC 50 above 1000 μg/mL. Pretreatment with the TBM extract (30–300 mg/kg, i.p) dose dependently ( P <0.01) reduced foot edema with maximal inhibition of 0.253 ± 0.180 (84.3%) at 300 mg/kg body weight, which was comparable to that of diclofenac with inhibition ( P <0.05) of 0.410 ± 0.271 (74.5%) at 10 mg/kg body weight. The study has therefore shown for the first time, the detection of cysteine-rich biologically active peptides in T. benthamii and the stable peptide extracts from this ethnomedicinal plant, which is not toxic to Artemia salina, exhibits anti inflammatory activity in a chick in vivo model. This may provide scientific evidence for its use in the treatment of inflammation and pain in traditional medicine. Further in-depth vivo and in vitro studies will be required to investigate its anti inflammatory activity including effect on HUVEC-TERT, the possible inhibition of ICAM-1 surface expression and the mechanism of the anti inflammatory effect.

Effect of heteroatoms viz. BN and substituents viz. –Me (methyl), –OH (hydroxyl), –NH 2 (amine), –COOH (carboxyl), and –CN (cyano) on the structural parameters, global reactivity, aromaticity, and UV-visible spectra of pyrene are studied with the help of density functional theory (DFT). Global reactivity parameters such as global hardness ( η ) and electrophilicity ( ω ) are calculated using density functional reactivity theory (DFRT). Time dependent density functional theory (TD-DFT) is explored for interpreting the UV-visible absorption spectra. Aromaticity of the pyrene rings are predicted from the nucleus independent chemical shift (NICS) values. Presence of BN unit and substituent induces reasonable impact on the studied parameters. The observed absorption spectra lie predominantly within the UV-region (both blue and red shifts are observed in presence of BN and substituent). HOMO energy and absorption spectra are affected nominally in solvent phase.

Shrimps, including Pestarella tyrrhena , are highly susceptible to deterioration whereas odour production has been indicated as one of the factors determining the perishability and bait potential of shrimps. In this study, volatile components generated from fresh egg, adult female and male of P. tyrrhena were assessed using two-dimensional gas chromatography coupled to time-of-flight mass spectrometry to understand their contribution to odour production. Alkenes, alkynes, alcohols, aldehydes, a ketone, acids, esters, an amine, sulphur-containing and miscellaneous compounds were detected. Meanwhile, adult females and males of P. tyrrhena had a higher number of these volatile compounds. The detection of 2-methyl propan-1-ol with pungent odour only in the male sample of P. tyrhenna suggests that the male of this shrimp species may not completely attract fishes to hooks. Overall, the study established shrimp developmental stage and sex as additional factors influencing the production of volatile compounds, flavour/aroma/odour and fishing bait attributes of P. tyrrhena . Detection of N -nitrosodimethylamine (a carcinogen) in the shrimp samples, particularly the adult male, calls for caution in their direct human consumption and use as fishing bait .