RESUMO
Squamocin, an annonaceous acetogenin has been experimentally isolated and characterized in the solid state using the FT-IR and FT-Raman spectra and in methanol solution by UV-visible spectrum. The main bands observed were assigned combining the IR and Raman spectra with hybrid functional B3LYP/6-31G∗ calculations. Structural, electronic and topological properties were predicted at the same level of theory for the most stable conformer of squamocin in gas phase and methanol solution. A corrected solvation energy value of -147.54 kJ/mol was predicted for squamocin in methanol while the atomic population natural (NPA) charges evidence higher values on O atoms of R2 and R3 rings, as compared with the corresponding to lactone ring. Mapped MEP surfaces suggest that nucleophilic regions are located on the O atoms of three rings and of OH bonds belonging to side chain, in agreement with the higher charges values evidenced on these O atoms while electrophilic regions are predicted on the H atoms of OH groups. High stabilities of squamocin in both media was revealed by AIM studies while only in methanol solution by NBO calculations. The expansion of volume and the higher dipole moment in methanol suggest a clear solvation of squamocin by solvent molecules. Gap values have evidenced that squamocin is most reactive in methanol while that its large aliphatic chain produces an increases the reactivity of this γ-lactone, as compared with ascorbic acid lactone. Reasonable concordances among the predicted UV-visible and IR, Raman spectra with the corresponding experimental ones were found.
RESUMO
La enfermedad por coronavirus (COVID-19) se convirtió en una pandemia con implicaciones clínicas y emo-cionales, a veces invisibles para los gastroenterólogos. Aunque morir es parte de la vida, el riesgo para algunos médicos puede ser mayor. Específicamente, los gastroenterólogos nos vemos afectados por el temor a reiniciar nuestras consultas y procedimientos endoscópicos. En medio de un mar de información incluso con contradicciones entre diferentes expertos, seguir los lineamientos de las Asociaciones Colombianas del Aparato Digestivo podría ayudar a tranquilizar a los médicos y pacientes. Aunque las patologías seguirán apareciendo, el miedo de la población a contagiarse puede generar consecuencias como el retraso en el tratamiento de un cáncer de vías digestivas. El autocuidado físico mediante estrategias de protección y el cuidado emocional son clave para ayudar a nuestro sistema inmunológico. Adaptarnos a funcionar en medio de la pandemia por medio de la teleorientación en plataformas digitales es una forma creativa de disminuir la angustia colectiva.(AU)
COVID-19 is a pandemic with clinical and emotional implications, sometimes invisible to gastroenterologists. Although dying is part of life, the risk for some doctors may be greater. Specifically, gastroenterologists are affected by the fear of restarting medical check-ups and endoscopic procedures. Amid a sea of information even with contradictions between different experts following the guidelines of the Colombian Associations of the Digestive Tract could help reassure doctors and patients. Although the pathologies will continue to appear, the fear of the population to be infected can generate consequences such as delaying the treatment of digestive tract cancers. Physical self-care through protection strategies and the emotional care, are important to help our immune system. Adapting to function during the pandemic, using tele-orientation through digital platforms, is a creative way to reduce collective anxiety.(AU)
