Simulations of Gas Adsorption in Thiophene-Based Cyclo-1,4-phenylene-2′,5′-thienylenes Using First-Principles-derived Force Field

On the basis of the recently synthesized cyclo-1,4-phenylene-2′,5′-thienylenes ([<i>n</i>]­CPTs) (Ito et al. <i>Angew. Chem. Int. Ed.</i> <b>2015</b>, <i>54</i>, 159–163), a set of nanoporous molecular crystals were designed, and the adsorption properties were investigated by means of Grand canonical Monte Carlo simulations, in which the force field for describing the interactions between molecules was derived from the dispersion-corrected double-hybrid density functional theory. A sufficient number of accurate reference data is used for producing the force field, which confirms the accuracy of our simulations. The results suggest that the tunable pore size of CPTs makes them suitable for practical applications of H₂ or CO storage, and very interestingly, under proper conditions, they are potential candidates for purification of H₂. The multiscale simulations provide new insight into the application of the novel thiophene-based CPTs in gas storage and purification

Purification of the total steroidal saponins from fenugreek seeds (<i>Trigonella foenum</i>-<i>graecum</i> L.) using aqueous two-phase system and determination of diosgenin content using micellar electrokinetic chromatography method

<p>The total steroidal saponins, particularly its major steroidal sapogenin (diosgenin), are the main active principles of fenugreek seed extract. In this study, an ethanol-salt aqueous two-phase system (ATPS) was explored for the purification of the total steroidal saponins, and the process conditions were optimized by response surface methodology (RSM). Under the optimized conditions, the RSM predicted recovery of the total steroidal saponins in the top phase of ATPS was 97.9%, which agreed with the average experimental recovery (98.3 ± 4.2% (<i>n</i> = 6)). Moreover, a rapid micellar electrokinetic chromatography (MEKC) method was developed for the determination of diosgenin from extracts. The diosgenin content in the ATPS top phase extract was 3-fold higher than that in crude extract, suggesting this ATPS having a great potential for purification pharmacological active ingredients from fenugreek seeds.</p

Salidroside Ameliorates Furan-Induced Testicular Inflammation in Relation to the Gut-Testis Axis and Intestinal Apoptosis

Furan is a heat-induced food contaminant, and it causes damage to visceral organs, including the testis. To determine the mechanism of the damage to the testis, a mouse model treated with furan (8 mg/kg bw/day) and salidroside (SAL, 10/20/40 mg/kg bw/day) was established, and levels of testicular functional markers and changes of morphology were investigated in furan-induced mice treated with SAL. The change in related proteins and genes suggested that SAL restored the furan-mediated leaky tight junction and triggered the TLR4/MyD88/NF-κB pathway and NLRP3 inflammasome together with inflammation. To find out the gut-testis axis, microbiota PICRUSt analysis and correlation analysis were conducted to investigate the core microbiota and metabolites. The endoplasmic reticulum stress (ERS)-related key protein levels and the result of transmission electron microscopy suggested that SAL inhibited the furan-induced intestinal ERS. The result of TUNEL and levels of apoptosis-related proteins suggested that furan-induced intestinal apoptosis was alleviated by SAL. Collectively, SAL inhibited furan-induced ERS-mediated intestinal apoptosis through modulation of intestinal flora and metabolites, thus strengthening the gut barrier. It inhibited LPS from entering the circulatory system and suppressed the testicular TLR4/MyD88/NF-κB pathway and NLRP3 inflammasome, which alleviated testicular inflammation

Neighbor-joining tree of candidate ionotropic receptor (IR) genes from <i>Athetis dissimilis</i> and other insects.

<p>Unrooted tree was constructed using the BioNJ algorithm in Seaview v.4, which was made based on a sequence alignment using ClustalX 1.83. Adis, <i>Athetis dissimilis</i>; Slit, <i>Spodoptera littoralis</i>; Hass, <i>Helicoverpa assulta</i>; Tmol, <i>Tenebrio molitor</i>; Dpon, <i>Dendroctonus ponderosae</i>; Ityp, <i>Ips typographus</i>.</p

Neighbor-joining tree of candidate gustatory receptor (GR) genes from <i>Athetis dissimilis</i> and other insects.

<p>Unrooted tree was constructed using the BioNJ algorithm in Seaview v.4, which was made based on a sequence alignment using ClustalX 1.83. The red and blue indicate sugar and CO₂ receptor genes, respectively. Adis, <i>Athetis dissimilis</i>; Dmel, <i>Drosophila melanogaster</i>; Bmor, <i>Bombyx mori</i>; Hass, <i>Helicoverpa assulta</i>.</p

Clusters of orthologous groups (COG) classification.

<p>In total, 5967 unigenes with Nr hits were grouped into 25 COG classifications</p

Accurate Computation of Gas Uptake in Microporous Organic Molecular Crystals

Microporous organic molecular crystals (MOMCs) are materials composed of discrete organic molecules interacting noncovalently. The gas uptake of CO₂, CH₄, N₂, and Xe in one of the most widely investigated MOMCs, trispiro­(benzodioxole[2′.2:2″.4:2‴.6]­1,3,5,2,4,6-triazatriphosphinine) (<b>1</b>), was computed by grand canonical Monte Carlo (GCMC) simulations based on our lately developed force field method <i>vdW3</i>, which is fitted to accurate <i>ab initio</i> potentials (double hybrid functional B2PLYP with a D3 dispersion correction using def2-TZVPP basis sets). The B2PLYP-D3 results compare very well with CCSD­(T)/CBS interaction energies for benzene–gas model complexes. Our multiscale modeling approach to accurate interaction potentials is found to be essential in order to obtain reasonable adsorption isotherms and heats of adsorption. The good agreement between the simulation results and experimental data in all cases gives us the opportunity to design novel complex materials for gas adsorption based solely on first-principles calculations

Neighbor-joining tree of candidate olfactory receptor (OR) and pheromone receptor (PR) genes from <i>Athetis dissimilis</i> and other Lepidoptera.

<p>Unrooted tree was constructed using the BioNJ algorithm in Seaview v.4, which was made based on a sequence alignment using ClustalX 1.83. ORCO and PR genes are labeled in blue and red, respectively. Adis, <i>Athetis dissimilis</i>; Dple, <i>Danaus plexippus</i>; Cpom, <i>Cydia pomonella</i>; Bmor, <i>Bombyx mori</i>; Harm, <i>Helicoverpa armigera</i>.</p

Characteristics of homology search for <i>Athetis dissimilis</i> unigenes.

<p>The number of unigenes matching the top ten species using BlastX in the Nr database is indicated in square brackets</p

Functional annotation of assembled sequences based on gene ontology (GO) categorization.

<p>GO analysis was performed at the level for three main categories (cellular component, molecular function, and biological process)</p