ABSTRACT
The structural and energetic properties of a group of selected amides, of well-known importance for the design of efficient clathrate inhibitors, are calculated with Hartree-Fock and density functional theory, B3LYP, theoretical levels, and a 6-311++g** basis set in the gas phase and a water solution. The conformational behavior of the molecules is studied through the scanning of the torsional potential energy surfaces and by the analysis of the differences in the energetic and structural properties between the isomers. The properties of the amides in water solution are determined within a self-consistent reaction field approach with a polarizable continuum model that allows the calculation of the different contributions to the free energy of solvation. The calculated barriers to rotation are in good agreement with the available experimental data and the comparison of the gas and water results shows the strong effect of the solute polarization. The properties of different amide-water complexes are calculated and compared with available experimental information.
Subject(s)
Infant , Child, Preschool , Humans , Quality Control , Consumer Product Safety , Food Supply , Infant NutritionABSTRACT
The effectiveness of alprazolam in treating symptoms of anxiety and depression in 60 patients undergoing coronary bypass surgery was assessed in a double-blind, placebo-controlled study. The results indicate that alprazolam treatment for anxiety following coronary bypass surgery, particularly symptoms occurring in the immediate postoperative period, can significantly affect patient outcome. Specifically, only modest but statistically significant improvement was observed in the alprazolam-treated groups at 1-month follow-up; however, alprazolam-treated patients were significantly more likely to experience a very rapid anxiolytic effect by postoperative day 8. The implications of this study are discussed with respect to patient management and models for future studies of anxiety in postoperative patient populations.
Subject(s)
Anti-Anxiety Agents/therapeutic use , Antidepressive Agents/therapeutic use , Anxiety/drug therapy , Benzodiazepines/therapeutic use , Depression/drug therapy , Postoperative Complications , Adult , Aged , Alprazolam , Anxiety/etiology , Clinical Trials as Topic , Coronary Artery Bypass , Depression/etiology , Double-Blind Method , Female , Humans , Male , Middle Aged , Psychiatric Status Rating Scales , Random Allocation , Time FactorsABSTRACT
The effect of regional cerebral blood flow during coronary bypass surgery on performance on the Mini-Mental State Examination was studied in 14 patients. No association between lowered regional cerebral blood flow and cognitive scores was found.
