Ferulic acid-related compounds possess antioxidant activity. Dehydrodiisoeugenol and ferulic acid dimer (bis-FA), but not the parent monomers isoeugenol and ferulic acid, inhibit lipopolysaccharide (LPS)-induced cyclooxygenase-2 (COX-2) gene expression in RAW 264.7 cells. To clarify the mechanism of their inhibitory effects on COX-2 expression, the phenolic O-H bond dissociation enthalpy (BDE) ...

A detailed spectroscopic and photophysical study has been carried out on a series of heterocyclic compounds-known to display nonlinear optical properties-consisting on a electron donating thienylpyrrolyl pi-conjugated system functionalized with an electron acceptor benzothiazole moiety. The absorption, emission and triplet-triplet absorption together with all relevant quantum yields (fluorescen...

A translationally invariant form ulation ofthe Hartree-Fock (HF) -point approxim ation is presented.Thisform ulation isachieved through introduction oftheM inim um Im ageConvention (M IC) atthe levelofprim itive two-electron integrals,and im plem ented in a periodic version ofthe O NX algorithm [J.Chem .Phys,106 9708 (1997)]for linear scaling com putation ofthe exchange m atrix.Convergence ofth...

We shall assume throughout that if is a class of structures (i.e., relational systems) that is elementary in the wider sense; that is, K is the class of all models of some finite or infinite set of sentences of the first order predicate logic with identity. A structure 23 is said to be a union of a set M of structures if each 21G M is a substructure of 23 and every element of 23 is an element o...

To confirm the safety and effectiveness of the minimally invasive thermal monitor technique on percutaneous ultrasound-guided microwave ablation (MWA) for hepatocellular carcinoma (HCC) in high-risk locations, a total of 189 patients with 226 HCC nodules in high-risk locations were treated with MWA. The real-time temperature of the tissue between the lesion margin and the vital structures was m...

Molecular modelling is routinely employed to assign 3D structures to collision cross sections (CCSs) derived from ion mobility mass spectrometry experiments (IM-MS). The assignment of model structures to the experimental CCSs remains an ambiguous task, where one of several methods may be used to obtain a CCS from a given set of coordinates. The most reliable of the commonly used techniques, the...

The thermodynamic functions such as enthalpy, H°, Gibbs free energy, G°, and entropy, S°, of Arginine and Lysine amino acids were theoretically studied at different polar solvents by using ²Gaussian o3², software. First, the structural optimization of isolated Arginine and Lysine were done in the gas phase by applying the Density Functional Theory (B3LYP) level ...

In this paper we have focused on the dielectric constant effect between various solvents with theoretical modelin the biochemical process. Thereby, AAA, UUU, AAG and UUC triplex sequences have been optimized inwater, methanol, ethanol and DMSO with proposed SCRF Model of theory. The solvation of biomolecules isimportant in molecular biology since numerous processes involve to interacting a prot...

Electron spin resonance (ESR) spectra of radicals obtained from two analogues of the antiprotozoal drug nifurtimox by electrolytic and Trypanosoma cruzi reduction were analyzed. The electrochemistry of these compounds was studied using cyclic voltammetry. STO 3-21G ab initio and INDO molecular orbital calculations were performed to obtain the optimized geometries and spin distribution, respecti...