Density functional theory (DFT) and time-dependent density (TDDFT) are used to study the solvatochromic effect excited-state intramolecular double proton transfer (ESIDPT) of 1,3-Bis(2-pyridylimino)-4,7-dihydroxyisoindole (BPI-OH) in different kinds solvents. The hydrogen bonding parameters IR spectra reveal that excited state, strength bond increase with decrease solvent polarity. Furthermore,...

drug therapy is a complex and important process and because of the importance of drug interactions, especially in in-patients, accompanying problems and obstacles would exist as a result of concomitant use of drugs in these patients. for this purpose 3130 prescription order forms from bou-ali hospital were collected and all potential drug interactions presentwere extracted and evaluated in term...

Mammalian flavin-containing monooxygenases, which are difficult to obtain and study, play a major role in detoxifying various xenobiotics. To provide alternative biocatalytic tools to generate flavin-containing monooxygenases (FMO)-derived drug metabolites, a collection of microbial flavoprotein monooxygenases, sequence-related to human FMOs, was tested for their ability to oxidize a set of xen...

The 2.5m Isaac Newton Telescope(INT) is currently being used to carry out a major multi-colour, multi-epoch, CCD based wide field survey over an area of ∼100deg 2. The survey parameters have been chosen to maximise scientific return over a wide range of scientific areas and to complement other surveys being carried out elsewhere. Unique aspects of the survey is that it concentrates on regions o...

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compou...