The total graph and regular graph of a commutative ring

Let R be a commutative ring. The total graph of R, denoted by T(Γ(R)) is a graph with all elements of R as vertices, and two distinct vertices x,y∈R, are adjacent if and only if x+y∈Z(R), where Z(R) denotes the set of zero-divisors of R. Let regular graph of R, Reg(Γ(R)), be the induced subgraph of T(Γ(R)) on the regular elements of R. Let R be a commutative Noetherian ring and Z(R) is not an ideal. In this paper we show that if T(Γ(R)) is a connected graph, then . Also, we prove that if R is a finite ring, then T(Γ(R)) is a Hamiltonian graph. Finally, we show that if S is a commutative Noetherian ring and Reg(S) is finite, then S is finite.     

Effects of protonation on the hydrolysis of triphosphate in vacuum and the implications for catalysis by nucleotide hydrolyzing enzymes

Background

Nucleoside triphosphate (NTP) hydrolysis is a key reaction in biology. It involves breaking two very stable bonds (one P–O bond and one O–H bond of water), in either a concurrent or a sequential way. Here, we systematically examine how protonation of the triphosphate affects the mechanism of hydrolysis.

Results

The hydrolysis reaction of methyl triphosphate in vacuum is computed with protons in various numbers and position on the three phosphate groups. Protonation is seen to have a strong catalytic effect, with the reaction mechanism depending highly on the protonation pattern.

Conclusion

This dependence is apparently complicated, but is shown to obey a well-defined set of rules: Protonation of the α- and β-phosphate groups favors a sequential hydrolysis mechanism, whereas γ-protonation favors a concurrent mechanism, the two effects competing with each other in cases of simultaneous protonation. The rate-limiting step is always the breakup of the water molecule while it attacks the γ-phosphorus, and its barrier is lowered by γ-protonation. This step has significantly lower barriers in the sequential reactions, because the dissociated γ-metaphosphate intermediate (P_γO₃ ^?) is a much better target for water attack than the un-dissociated γ-phosphate (?P_γO₄ ^2?). The simple chemical logic behind these rules helps to better understand the catalytic strategy used by NTPase enzymes, as illustrated here for the catalytic pocket of myosin.A set of rules was determined that describes how protonating the phosphate groups affects the hydrolysis mechanism of methyl triphosphate: Protonation of the α- and/or β- phosphate groups promotes a sequential mechanism in which P-O bond breaking precedes the breakup of the attacking water, whereas protonation of the γ-phosphate promotes a concurrent mechanism and lowers the rate-limiting barrier of water breakup. The role played by individual protein residues in the catalytic pocket of triphosphate hydrolysing enzymes can be assigned accordingly.

Graphical abstract

Open image in new window

     

Transport of Nucleoside Triphosphates into Cells by Artificial Molecular Transporters

Chemically modified nucleoside triphosphates (NTPs) are widely exploited as unnatural metabolites in chemical biology and medicinal chemistry. Because anionic NTPs do not permeate cell membranes, their corresponding neutral precursors are employed in cell‐based assays. These precursors become active metabolites after enzymatic conversion, which often proceeds insufficiently. Here we show that metabolically‐active NTPs can be directly transported into eukaryotic cells and bacteria by the action of designed synthetic nucleoside triphosphate transporters (SNTTs). The transporter is composed of a receptor, which forms a non‐covalent complex with a triphosphate anion, and a cell‐penetrating agent, which translocates the complex across the plasma membrane. NTP is then released from the complex in the intracellular milieu and accumulates in nuclei and nucleoli in high concentration. The transport of NTPs proceeds rapidly (seconds to minutes) and selectively even in the presence of other organic anions. We demonstrate that this operationally simple and efficient means of transport of fluorescently labelled NTPs into cells can be used for metabolic labeling of DNA in live cells.     

Comparison of Peptide Ion Conformers Arising from Non-Helical and Helical Peptides Using Ion Mobility Spectrometry and Gas-Phase Hydrogen/Deuterium Exchange

The dominant gas-phase conformer of [M+3H]³⁺ ions of the model peptide acetyl-PSSSSKSSSSKSSSSKSSSSK has been examined with ion mobility spectrometry (IMS), gas-phase hydrogen deuterium exchange (HDX), and mass spectrometry (MS) techniques. The [M+3H]³⁺ peptide ions are observed predominantly as a relatively compact conformer type. Upon subjecting these ions to electron transfer dissociation (ETD), the level of protection for each amino acid residue in the peptide sequence is assessed. The overall per-residue deuterium uptake is observed to be relatively more efficient for the neutral residues than for the model peptide acetyl-PAAAAKAAAAKAAAAKAAAAK. In comparison, the N-terminal and C-terminal regions of the serine peptide show greater relative protection compared with interior residues. Molecular dynamics (MD) simulations have been used to generate candidate structures for collision cross section and HDX reactivity matching. Hydrogen accessibility scoring (HAS) for select structural candidates from MD simulations has been used to suggest conformer types that could contribute to the observed HDX patterns. The results are discussed with respect to recent studies employing extensive MD simulations of gas-phase structure establishment of a peptide system.

Open image in new window

Graphical Abstract ?

     

Preparation of polyphenylsulfone/graphene nanocomposite membrane for the pervaporation separation of cumene from water

Polyphenylsulfone (PPSU) was applied for the first time in the hydrophobic PV process. Nanocomposite membranes of PPSU/graphene (Gr) nanosheets were prepared and used to separate isopropyl benzene (cumene) from water via pervaporation (PV). Analysis of the mechanical properties of the membranes showed that the tensile strength and Young's modulus had an increasing trend with the incorporation of Gr into PPSU. The water contact angle of the membranes had a rising trend with the addition of Gr, confirming the improved hydrophobicity of membranes. In the PV experiments, the membrane containing 3.5 wt% Gr provided the highest separation factor, which was 4.5-fold as much as that of the neat PPSU membrane. Cumene separation from water by the PPSU/3.5 wt% Gr membrane was associated with the total flux of 132.73 gMH, the separation factor of 1566.36, and the PSI of 208,124.8 gMH.     

The investigation on phytochemicals from Ferulago angulata (Schlecht) Boiss,indigenous to central parts of Iran

Ferulago angulata (Schlecht) Boiss (Apiaceae) is a perennial herb distributed in the central parts of Iran. In this work, the essential oil of Ferulago angulat a aerial parts collected from the central parts of Iran was obtained by using hydrodistillation analysed by GC and GC–MS. Air-dried and powdered plant roots were extracted with n-hexane, dichloromethane and methanol, respectively, using a Soxhlet apparatus. The n-hexane extract was subjected to preparative thin-layer chromatography using chloroform–acetone (95:5) as solvent system to yield two linear furanocoumarins, prantschimgin and oxypeucedanin. The structure of theisolated compounds was elucidated by using spectroscopic data such as ¹H NMR, ¹³C NMR, UV and IR. The results of GC–MS analyses showed that γ-terpinolene (11.97%), α-pinene (10.00%), sabinene (6.89%), linalool (5.56%) and cis-ocimene (4.41%) were the main components among 51 constituents characterised in the oil. The oil exhibits considerable phytotoxic activity.     

Thermal buckling and post-buckling response of imperfect temperature-dependent sandwich FGM plates resting on elastic foundation

Post-buckling behaviour of sandwich plates with functionally graded material (FGM) face sheets under uniform temperature rise loading is considered. It is assumed that the plate is in contact with a Pasternak-type elastic foundation during deformation, which acts in both compression and tension. The derivation of equations is based on the first-order shear deformation plate theory. Thermomechanical non-homogeneous properties of FGM layers vary smoothly by the distribution of power law across the thickness, and temperature dependency of material constituents is taken into account. Using the non-linear von-Karman strain-displacement relations, the equilibrium and compatibility equations of imperfect sandwich plates with FGM face sheets are derived. The boundary conditions for the plate are assumed to be simply supported in all edges. The governing equations are reduced to two coupled equation in terms of stress function and lateral deflection. Employing the single mode approach combined with Galerkin technique, an approximate closed-form solution is presented to calculate the critical buckling temperature and post-buckling equilibrium path of the plate. Presented numerical examples contain the influences of power law index, sandwich plate geometry, geometrical imperfection, temperature dependency, and the elastic foundation coefficients.     

Assessing dynamic response of multispan viscoelastic thin beams under a moving mass via generalized moving least square method

Dynamic response of multispan viscoelastic thin beams subjected to a moving mass is studied by an efficient numerical method in some detail. To this end, the unknown parameters of the problem are discretized in spatial domain using generalized moving least square method （GMLSM） and then, discrete equations of motion based on Lagrange＇s equation are obtained. Maximum deflection and bending moments are considered as the important design parameters. The design parameter spectra in terms of mass weight and velocity of the moving mass are presented for multispan viscoelastic beams as well as various values of relaxation rate and beam span number. A reasonable good agreement is achieved between the results of the proposed solution and those obtained by other researchers. The results indicate that, although the load inertia effects in beams with higher span number would be intensified for higher levels of moving mass velocity, the maximum values of design parameters would increase either. Moreover, the possibility of mass separation is shown to be more critical as the span number of the beam increases. This fact also violates the linear relation between the mass weight of the moving load and the associated design parameters, especially for high moving mass velocities. However, as the relaxation rate of the beam material increases, the load inertia effects as well as the possibility of moving mass separation reduces.     

Catalytic and antibacterial properties of 3-dentate carboxamide Pd/Pt complexes obtained via a benign route

The complexes Pd^II(qcq)(OAc) and Pt^II(qcq)Cl have been synthesized using environmentally benign synthesized ligands and characterized by elemental analyses: Fourier transform infrared spectroscopy, UV–visible spectroscopy, ¹H NMR spectroscopy, and X-ray diffraction. The catalytic activity of the complex was assessed, in different media, for the Mizoroki–Heck coupling reaction for typical aryl halides and terminal olefins under aerobic conditions. Since the base and the solvent were found to influence the efficiency of the reaction, reaction conditions, temperature, time, and the amount of K₃PO₄ and a mixture of H₂O/PEG, were optimized. We found, for the Mizoroki–Heck reaction coupling less reactive aryl chloride derivatives with olefins, promising activity for palladium catalysts. The electrochemical behavior of Hqcq and the Pd(II) complex was investigated by cyclic voltammetry and irreversible Pd^II/I reductions were observed. Hqcq and the Pd(II) and Pt(II) complexes were also screened for their in vitro antibacterial activity. They showed promising antibacterial activity comparable to that of the antibiotic penicillin.     

Theoretical Analysis of Solvent Polarity Effect on the Electronic and Spectroscopic Properties (IR and UV) of the Ni(CO)2(NHC)2 Complex (NHC = 1H-Imidazol-2-ylidene)

Russian Journal of Physical Chemistry A - In this study, using the wB97XD functional, quantum chemical calculations were used to analyze the solvent effect on the structural, electronic and...