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Query: UNIPROT:P06889 (Mol)
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Conformational polymorphism of solid tetramesityldisilene (1) has been studied by the methods of optical spectroscopy. The three known modifications of 1: orange unsolvated 1a and two 1:1 solvates with toluene (1b) and THF (1c) have been found to transform under specific conditions to a new, most thermodynamically stable polymorph, yellow unsolvated powder 1d. The latter has been characterized by the Raman, IR, UV-vis and fluorescence data. All forms of 1 exhibit Raman spectra differing in details, which reflect their different crystal and molecular structures. Unsolvated 1a and 1d differ significantly in electronic absorption and fluorescence emission. The yellow form 1d can be converted to the orange form 1a upon illumination with laser light in the region 514-457 nm. Similarity of the Raman and UV-vis spectra of 1d to those of the solutions of 1 provides some evidence for a quasi-trans conformation of 1d.
Spectrochim Acta A Mol Biomol Spectrosc 2003 Jul
PMID:Conformational polymorphism of solid tetramesityldisilene Mes2Si=SiMes2 (Raman, UV-vis, IR and fluorescence study). 1278 51

RNA hairpins of the HIV-1 packaging signal and their complexes with the nucleocapsid protein p7 (NC) were probed by solvent-accessibility reagents and electrospray ionization-Fourier transform mass spectrometry (ESI-FTMS). The combination of dimethylsulfate, kethoxal, and 1-cyclohexyl-3-(2-morpholinoethyl)-carbodiimide metho-p-toluene sulfonate (CMCT) offers the full range of information on base-pairing and solvent exposure concerning the four more abundant ribonucleotides. ESI-FTMS provides a universal method to achieve a direct and unambiguous characterization of alkylated structures, with no need for the different probe-specific procedures required by established methodologies based on gel electrophoresis. It enables us to streamline the optimization of the conditions for probe administration to minimize the incidence of probe-induced distortion of the structures under investigation. Nucleotides located in the single-stranded loops of hairpins SL2, SL3 and SL4 manifested different levels of protection, which were correlated directly to their conformation and structural surroundings. A common feature noted for all the hairpins was the limited susceptibility observed for the guanine base located at the 5'-end of each tetraloop, which assumes a stacked position upon the last base-pair of the double-stranded stems. The remaining loop bases were found to be clearly accessible by modifying reagents in free RNA, but were effectively protected in the NC-hairpin complexes. While this finding is consistent with the proven participation of SL2 and SL3 loops in interactions with NC, it contrasts with prior suggestions that tetraloop bases in SL4 might not be involved directly in NC binding. Alkylation was detected for stem nucleotides, which are not involved in the normal base-pairing and stacking typical of double-stranded structures, such as adenine 15 of the SL2 triple-base platform. Modification of the blunt ends of the double-stranded stems was found to be absent or extremely limited, due to the annealing stabilization introduced by the presence of G-C pairs at the end of the stems structures. Previously undetected alkylation of guanine 3 and guanine 13 in SL4 provides direct evidence of the destabilizing effects induced by the tandem G.U wobbles on the double-stranded structure of this stem, which is thought to be important for the hairpin's biological function.
J Mol Biol 2003 Jul 04
PMID:Direct probing of RNA structures and RNA-protein interactions in the HIV-1 packaging signal by chemical modification and electrospray ionization fourier transform mass spectrometry. 1282 62

The absorption spectra of charge-transfer (CT) complexes of [60]fullerene with liquid methylbenzenes, viz. toluene, o-xylene, m-xylene, p-xylene and mesitylene have been investigated in CCl(4) medium. An absorption band due to CT transition is observed in each case in the visible region. The experimental CT transition energies are well correlated (through Mulliken's equation) with the ionisation potentials (I(D)) of the series of methylbenzenes studied. From an analysis of this variation the electron affinity of [60]fullerene has been found to be 2.32 eV. The degrees of charge transfer in the ground state of the complexes have been found to be very low (0.66-0.775%). It has been found that these methylbenzenes form stable 1:1 complexes with [60]fullerene. Formation constants of the complexes have been determined at four different temperatures from which the enthalpies and entropies of formation of the complexes have been obtained. The experimentally determined formation constants of the complexes of [60]fullerene with methylbenzenes exhibit a very good linear free energy relationship (Chem. Rev. 53 (1953) 191).
Spectrochim Acta A Mol Biomol Spectrosc 2003 Nov
PMID:Spectrophotometric and thermodynamic studies of [60]fullerene/methylbenzene charge transfer complexes. 1458 90

This is an analysis of the diffusion and adsorption of the model reagents involved in the reforming process (heptane, methylcyclohexane and toluene) in the support (gamma-Al2O3) and catalyst (Pt/gamma-Al2O3) made use of in this process. Since the properties of these catalytic systems are influenced by the interactions between the atoms of the catalyst structure (host) and the atoms of the reagents (guest), analysis was carried out at the molecular level, using advanced computer simulations (molecular dynamics and forced diffusion) implemented in the MSI Software. The virtual host-guest model constructed with this software enabled a simulation of the real reforming system (reforming catalyst-reagents) and analysis of the diffusion phenomenon in this system. The results show that the propensity of the reagents to adsorption and the host-guest interaction energy are correlated with the coefficients of diffusion. The diffusion coefficient values are lower in the catalyst than in the support, probably because of the increased adsorption at the active Pt centres. The decrease in pore diameter from 17 to 10A brings about a decrease in the diffusion coefficients not only due to steric hindrance, but also as a result of capillary condensation. The favourable influence of temperature is more distinct in models characterised by a larger pore size. This is so because molecular diffusion dominates over the mechanism of Knudsen diffusion, which increases the temperature-dependence of diffusion.
J Mol Graph Model 2004 Jan
PMID:Diffusion of hydrocarbons in the reforming catalyst: molecular modelling. 1462 81

The NH-pi interactions of indole with benzene, naphthalene, phenanthrene, toluene, m-xylene, and mesitilene, in carbon tetrachloride solutions, have been studied by Fourier transform infrared spectroscopy. The experiments, carried out on the NH stretching band of indole, prove the formation of 1:1 complexes in which the NH bond of indole is engaged. The NH frequency shifts are independent of the number of rings in the base, but they progressively increase as the electron density is enhanced by methylation. The association constants increase with the increase of both, the number of rings and the methyl groups on the base. At higher base concentrations, further shifts on the free NH and associated bands indicate the formation of 1:2 complexes, which suggest hybride NH-pi and van der Waals interactions between one indole ring and two benzene acceptor molecules.
Spectrochim Acta A Mol Biomol Spectrosc 2004 Jan
PMID:Hydrogen bonding interactions between indole and benzenoid-pi-bases. 1467 Apr 78

The synthesis, spectroscopy (IR, UV-Vis, ESR), magnetic and thermal behaviors, as well electrochemistry and reactivity towards PPh3 of alkyl-substituted bis(2-nitrosophenolato)copper(II) complexes, CuLx2, where Lx = 4,6-di-t-Bu-2-nitrosophenolato (L1), 4-CH3-6-t-Bu-2-nitrosophenolato (L2), 4-t-Bu-2-nitrosophenolato (L3) mono-anion ligands, are presented. The solid-state and solution ESR spectra showed an axially symmetric g-tensors with gII > g 2.03 indicating that the unpaired electron is located in the dx2 - y2orbital. When CuLx2 complexes were treated with an excess of PPh3 in air or under vacuum in toluene (or other solutions) at 300K, as confirmed by UV-Vis and ESR examination, without formation of PPh3 adduct of the complexes, the immediately generation of semiquinone type radical species and reduction of Cu(II) to Cu(I) were observed. In the case of CuL(1)(2) the further conversion of the generated primary radical species to secondary bis(PPh3)2(phenoxazinolato)Cu(I) semiquinone type radical was detected. The cyclic voltammetry (CV) of CuLx2 exhibited two successive quasi-reversible ligand centered reductions and two irreversible metal and ligand centered oxidation processes. Electrochemical behaviors were interpreted in terms of the existence two-valence tautomeric nitroso and oximato isomers of CuLx2 in solution.
Spectrochim Acta A Mol Biomol Spectrosc 2004 Mar
PMID:Synthesis, spectroscopy and redox behaviors of 4,6-di-t-Bu-, 4-Me-6-t-Bu- and 4-t-Bu-2-nitrosophenolato copper(II) complexes; Characterization of radical species generated by PPh3. 1503 3

Charge-transfer (CT)-photolysis of Cu(II) dithiocarbamate mixed-ligand complexes Cu(II)(Et2dtc)X (X = Cl-, Br-) and Cu(II)(Et2dtc)(+)...Y- (Y = ClO4-, NO3-) has been studied in toluene/ROH and compared with our previous data obtained in chloromethane/ROH solutions, where chloromethane = CCl4, CHCl3 or CH2Cl2 and ROH = MeOH, EtOH, i-PrOH or i-BuOH. An EPR evidence is obtained about the formation of a new copper(II) dithiocarbamate mixed-ligand complex during simultaneous photolyses of Cu(II)(Et2dtc)+ and Cu(II)(Et2dtc)2 species in toluene/ROH. The role of the solvent is discussed from the combined analysis of spectrophotometric and EPR data and quantum yield results.
Spectrochim Acta A Mol Biomol Spectrosc 2004 May
PMID:Charge-transfer photolysis of copper(II) dithiocarbamate mixed-ligand complexes in toluene/alcohol solutions. 1513 26

ATP acts as a neurotransmitter in both the peripheral and central nervous systems by activating receptors in the P2Y and P2X families. P2Y receptors are coupled to intracellular signaling pathways, while P2X receptors contain an integral membrane-spanning pore and act as ion channels. Previous studies have established that certain abused drugs such as alcohol inhibit P2X receptors. In this study, we have examined the sensitivity of both homomeric and heteromeric P2X receptors to toluene, a commercial solvent widely used as a drug of abuse. P2X receptors were transiently expressed in HEK293 cells, and agonist-gated currents were measured using whole-cell patch clamp electrophysiology. Toluene potentiated currents in cells expressing homomeric P2X2 or P2X4 subunits when ATP concentrations were near or below the EC50 concentration. This potentiation was rapid in onset, voltage independent and was readily reversed upon washout of the toluene-containing solution. The toluene-induced potentiation of P2X2 currents was not altered by lowering the pH of the recording media to 5.5 or by including the heavy-metal chelator EDTA in the recording solution. At maximal ATP concentrations, toluene did not affect ATP-gated currents in cells expressing P2X2 or P2X4 receptors. ATP-gated currents were also markedly potentiated by toluene in cells transfected with both P2X4 and P2X6 subunits. In contrast, P2X3 receptor currents were inhibited by toluene at both low and high ATP concentrations. HEK293 cells transfected with both P2X2 and P2X3 subunits showed non-desensitizing currents when stimulated with alpha, beta-methylene ATP. In these cells, toluene potentiated currents only at sub-maximal concentrations of alpha, beta-methylene ATP. The results of this study suggest that the abused solvent toluene affects the function of P2X receptors in a subunit-dependent and agonist-dependent fashion.
Brain Res Mol Brain Res 2004 Jun 18
PMID:Effects of the abused solvent toluene on recombinant P2X receptors expressed in HEK293 cells. 1519 25

The complete 83,042 bp sequence of the circular naphthalene degradation plasmid pDTG1 from Pseudomonas putida strain NCIB 9816-4 was determined in order to examine the process by which the nah and sal operons may have been compiled and distributed in nature. Eighty-nine open reading frames were predicted using computer analyses, comprising 80.0% of the pDTG1 DNA sequence. The most distinctive feature of the plasmid is the upper and lower naphthalene degradation operons, which occupy 9.5 kb and 13.4 kb regions, respectively, bordered by numerous defective mobile genetic element fragments. Identified on this plasmid were homologues of genes required for large plasmid replication, maintenance, and conjugation, as well as transposases, resolvases, and integrases, suggesting an evolution that involved the lateral transfer of DNA between bacterial species. Also found were genes that contain a high degree of sequence similarity to other known degradation genes, as well as genes involved in chemotaxis. Although the incompatibility group designation of pDTG1 remains unresolved, striking sequence organization and homology exists between the plasmid backbones of pDTG1 and the IncP-9 toluene-degradation plasmid pWW0, which suggests a divergent evolution from a progenitor plasmid prior to degradative gene incorporation.
J Mol Biol 2004 Aug 13
PMID:Complete sequence and genetic organization of pDTG1, the 83 kilobase naphthalene degradation plasmid from Pseudomonas putida strain NCIB 9816-4. 1528 84

Bulky salen CuL(x) derived from aliphatic polymethylene diamines, H(2)N-(CH(2))(x)-NH(2), where n = 2-6, and 3,5-di-t-butylsalicylaldehyde (H(2)L(x)) and some corresponding tetrahydrosalan complexes (CuL(x)') have been synthesized and characterized by their IR, UV-vis absorption and EPR spectra, by magnetic moments and by cyclic voltammetry in acetonitrile (for H(2)L(x)) and DMF (for CuL(x)). Complexes CuL(x) and CuL(x)' are magnetically normal (mu(exp) = 1.83-1.91 mu(B)). EPR spectra CuL(x) characterized by the axial g and A(Cu) tensors with g parallel > g perpendicular and without (14)N-shf resolution in CHCl(3)/toluene at 300 and 150K. The CV studies on acetonitrile solutions of H(2)L(x) revealed a well-defined quasi-reversible redox wave at E(1/2) = 0.95-1.15 V versus Ag/AgCl but CV of the CuL(x) complexes in DMF exhibit weak pronounced irreversible oxidation waves at E(pa)(1) = 0.51 - 098 V and E(pa)(2) = 1.16 - 1.33 V attributable to metal centered Cu(II/III) and ligand centered CuL(x)/CuL(x)*+ couples, respectively. A poorly defined wave was observed for the quasi-reversible reduction Cu(II)/Cu(I) at potentials less than -1.0 V.
Spectrochim Acta A Mol Biomol Spectrosc 2005 Jan 01
PMID:Synthesis, spectroscopy, and electrochemistry of copper(II) complexes with N,N'-bis(3,5-di-t-butylsalicylideneimine)polymethylenediamine ligands. 1555 44


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