2 documents found, page 1 of 1
Computation and structural elucidation of compounds formed via epoxide alcoholysis
Alvarenga, Elson S.; Teixeira, Milena G.; Lopes, Dayane T.; Demuner, Antonio J.Isobenzofuranones are known for their wide range of biological activities such as fungicide, insecticide, and anticancer. The search for novel bioactive compounds was performed by reaction of epoxide 2 with methanol, ethanol, propan‐1‐ol, propan‐2‐ol, and butan‐1‐ol. The mechanism for the stereoselective and stereospecific epoxide opening with methanol was reasoned by calculating the transition states for the t...
Experimental and theoretical NMR determination of isoniazid and sodium p-sulfon...
Teixeira, Milena G.; Assis, João V. de; Soares, Cássia G. P.; Lopes, Juliana F.; Carvalho, Guilherme S. L.; Lourenço, Maria C. S.; Almeida, Mauro V. deIn this work the inclusion complex formation of isoniazid with sodium p-sulfonatocalix[n]arenes is reported aiming to improve the physicochemical and biopharmaceutical properties of isoniazid a first line antibuberculosis drug. The architectures of the complexes were proposed according to NMR data Job plot indicating details on the insertion of the isoniazid in the calix[n]arenes cavities. DFT theoretical NMR c...