Transferability of quantum topological atoms in terms of electrostatic interaction energy

Understanding atomic transferability is important to guide the design of a force field. Atoms in molecules are defined and computed according to the theory of quantum chemical topology (QCT). The electron density associated with such topological atoms is conveniently described by high-rank multipole moments. Here, we assess the transferability of atoms by means of their electrostatic interaction energy, using a convergent multipole expansion. The test systems are (H2O)3 and serine...(H2O)5. The effect of a varying electron density cutoff (i.e., truncating the atoms) is discussed and the effect of polarization is quantified.     

Calculation of Raman optical activity spectra of methyl-β-D-glucose incorporating a full molecular dynamics simulation of hydration effects

We report calculations of the Raman and Raman optical activity (ROA) spectra of methyl-β-D-glucose utilizing density functional theory combined with molecular dynamics (MD) simulations to provide an explicit hydration environment. This is the first report of such combination of MD simulations with ROA ab initio calculations. We achieve a significant improvement in accuracy over the more commonly used gas phase and polarizable continuum model (PCM) approaches, resulting in an excellent level of agreement with the experimental spectrum. Modeling the ROA spectra of carbohydrates has until now proven a notoriously difficult challenge due to their sensitivity to the effects of hydration on the molecular vibrations involving each of the chiral centers. The details of the ROA spectrum of methyl-β-D-glucose are found to be highly sensitive to solvation effects, and these are correctly predicted for the first time including those originating from the highly sensitive low frequency vibrational modes. This work shows that a thorough consideration of the role of water is pivotal for understanding the vibrational structure of carbohydrates and presents a new and powerful tool for characterizing carbohydrate structure and conformational dynamics in solution.     

Tyrosinase inhibitory potential of natural products isolated from various medicinal plants

Seven secondary metabolites, p-hydroxybenzoic acid (1), 3,4-dihydroxybenzoic acid (2), ferulic acid (3), 2,6-dimethoxy-4-hydroxy acetophenone (4), lupeol (5), 2'-O-ethylmurrangatin (6) and hibiscetin heptamethyl ether (7) were the natural products isolated from various medicinal plants. Their structures were identified by spectral comparison with previously reported data. The compounds 1-7 were screened for their tyrosinase-inhibitory activity. The compound p-hydroxybenzoic acid (1) was found to have potent activity against tyrosinase enzyme, whereas lupeol (5) showed significant activity.     

Proteomic Profiling and the Predicted Interactome of Host Proteins in Compatible and Incompatible Interactions Between Soybean and <Emphasis Type="Italic">Fusarium virguliforme</Emphasis>

Sudden death syndrome (SDS) is a complex of two diseases of soybean (Glycine max), caused by the soil borne pathogenic fungus Fusarium virguliforme. The root rot and leaf scorch diseases both result in significant yield losses worldwide. Partial SDS resistance has been demonstrated in multiple soybean cultivars. This study aimed to highlight proteomic changes in soybean roots by identifying proteins which are differentially expressed in near isogenic lines (NILs) contrasting at the Rhg1/Rfs2 locus for partial resistance or susceptibility to SDS. Two-dimensional gel electrophoresis resolved approximately 1000 spots on each gel; 12 spots with a significant (P < 0.05) difference in abundance of 1.5-fold or more were picked, trypsin-digested, and analyzed using quadruple time-of-flight tandem mass spectrometry. Several spots contained more than one protein, so that 18 distinct proteins were identified overall. A functional analysis performed to categorize the proteins depicted that the major pathways altered by fungal infection include disease resistance, stress tolerance, and metabolism. This is the first report which identifies proteins whose abundances are altered in response to fungal infection leading to SDS. The results provide valuable information about SDS resistance in soybean plants, and plant partial resistance responses in general. More importantly, several of the identified proteins could be good candidates for the development of SDS-resistant soybean plants.     

Design, synthesis and structural studies of meta-xylyl linked bis-benzimidazolium salts: Potential anticancer agents against 'human colon cancer'

ABSTRACT: BACKGROUND: Benzimidazole derivatives are structurally bioisosteres of naturally occurring nucleotides, which makes them compatible with biopolymers of living systems. This property gives benzimidazole a biological and clinical importance. In the last decade, this class of compounds has been reported to possess anti-allergic, anti-diabatic, anti-HIV, anti-hypertensive, anti-inflammatory, anti-mycobacterial, anti-oxidant, anti-protozoal, and anti-viral properties. The researchers are now interested to explore their potential as anti-cancer agents. In the present study, an effort was made to further explore this area of research. Furthermore, in order to increase the solubility and efficacy of these heterocycles, the interest is now shifted to the salts of these compounds. With this background, we planned to synthesize a series of meta-xylyl linked bis-benzimidazolium salts to assess their anti-proliferation efficacy on human colon cancer cell line (HCT 116). RESULTS: A number of N-alkylbenzimidazoles were synthesized by reactions of benzimidazole with alkyl halides (i-PrBr, PrBr, EthBr, Pent-2-ylBr, BuBr, BenzCl, HeptBr). The subsequent treatment of the resulting N-alkylbenzimidazoles with 1,3-(bromomethylene)benzene afforded corresponding bis-benzimidazolium salts. All synthesized compounds were characterized by spectroscopic techniques (Additional file 1: NMR & FT-IR) and microanalysis. Molecular structures of selected compounds were established through single crystal x-ray diffraction studies. All the compounds were assessed for their anti-proliferation test on human colorectal cancer cell line (HCT 116). Results showed that the compounds exhibited dose dependent cytotoxicity towards the colon cancer cells with IC50 ranges between 0.1 to 17.6 muM. The anti-proliferation activity of all compounds was more pronounced than that of standard reference drug 5-flourouracil (IC50 =19.2 muM). CONCLUSIONS: All the synthesized bis-benzimidazolium salts showed potential anticancer activity. Out of them, some of these salts showed IC50 value as low as 0.1-0.2 muM. Based on the results it can be concluded that, the bis-benzimidazolium salts could probably be the potential source of chemotherapeutic drugs.     

Micron-sized pillars for ion-pair reversed-phase DNA separations

In the present paper, the feasibility to construct micron-sized silicon pillar channels to be used in HPLC is studied. For this, a channel with flow-through pores of 1?μm and with critical sidewall dimensions below 1?μm was constructed using advanced deep-UV lithographic equipment. Integrating a 3-nL injection system on the chip directly in front of the separation channel and using elongated distribution structures, a very controlled and high aspect ratio sample definition across the relatively wide separation channel was accomplished. The system was evaluated in isocratic ion-pair RP mode, allowing the separation of a mixture of two components with, respectively, 300 and 400 base pairs in 5?s only.     

In vitro Inhibition Effect of Transition Metal Ions on Succinate‐Fumarate System in ATP Cycle

Oxidation of sodium succinate in aqueous solution by potassium ferricyanide was investigated. The effects of different reaction parameters such as initial concentration of succinate, concentration of ferricyanide, and influence of metal ions (Zn⁺², Ni⁺², Cu⁺², Cd⁺²) on the oxidation of succinate were investigated at 25 ± 0.05 °C. Large rate enhancements were observed in the redox reaction between succinate and ferricyanide with increasing concentrations of both oxidant and reductant. The kinetics results indicated that the succinate oxidation was significantly inhibited in the presence of metal ions. Pseudo first order rate constants values were found decreased with increase in concentrations of metal ions which reflected that inhibition rate was directly influenced with the metal ions concentration.     

Conductance of n-alkylammonium and n-alkanolammonium chlorides and picrates in water at 25°C

Precise conductance measurement are reported at 25°C in water for ethanolammonium chloride and picrate [(EtOH)NH₃Pic], propanolammonium picrate [(ProOH)NH₃Pic], butanolammonium picrate [(BuOH)NH₃Pic], pentanolammonium picrate [(PeOH)NH₃Pic], ethylammonium chloride (EtNH₃Pic), n-propylammonium picrate (PrNH₃Pic), n-butylammonium chloride and picrate (BuNH₃Pic), n-pentylammonium chloride (PeNH₃Cl) and n-heptylammonium chloride (HepNH₃Cl). Comparison of the limiting ionic conductance for the straight chain alkylammonium ions with their terminal hydroxyl-substituted analogs reveals that only for the ethanolammonium ion is the limiting ionic conductance significantly higher. In the other cases a much smaller, nearly constant, difference is observed. These results are explained in terms of the effect of the OH group on the interaction between water and the alkyl chain in the ammonium ions.