PROMOTING EXPLANATORY MODELS ON FELODIPINE-CYTOCHROME P450 INTERACTION: A DIDACTIC PROPOSAL MODELING-BASED. This article presents the results of the study of explanatory models produced by 81 students of first-year of medicine at the Universidad del Norte in Barranquilla-Colombia. The students face a case in the area of chemistry applied to medicine, through a contextualized problem situation (SPC), constructed from a perspective of teaching chemistry in context. The explanatory models generated by the students were analyzed qualitatively at four moments of the implementation of a teaching proposal. The results obtained at the beginning of the implementation of the proposal indicate that the students did not elaborate any type of explanatory model. However, these arised from the teaching proposal that involves the SPC in which the students begin to generate explanatory models supported by chemistry content and categorized mostly in the research as Descriptive and Interpretative, a situation fostered by the theoretical and methodological coherence of the SPC, which was designed from a perspective of teaching in context based on modeling and leveraged by scaffolding.
The occurrence, persistence, and accumulation of antibiotics and non-steroidal anti-inflammatory drugs (NSAIDs) represent a new environmental problem due to their harmful effects on human and aquatic life. A suitable absorbent for a particular type of pollutant does not necessarily absorb other types of compounds, so knowing the compatibility between a particular pollutant and a potential absorbent before experimentation seems to be fundamental. In this work, the molecular interactions between some pharmaceuticals (amoxicillin, ibuprofen, and tetracycline derivatives) with two potential absorbers, chitosan and graphene oxide models (pyrene, GO-1, and coronene, GO-2), were studied using the ωB97X-D/6-311G(2d,p) level of theory. The energetic interaction order found was amoxicillin/chitosan > amoxicillin/GO-1 > amoxicillin/GO-2 > ibuprofen/chitosan > ibuprofen/GO-2 > ibuprofen/GO-1, the negative sign for the interaction energy in all complex formations confirms good compatibility, while the size of Eint between 24–34 kcal/mol indicates physisorption processes. moreover, the free energies of complex formation were negative, confirming the spontaneity of the processes. The larger interaction of amoxicillin GOs, compared to ibuprofen GOs, is consistent with previously reported experimental results, demonstrating the exceptional predictability of these methods. The second-order perturbation theory analysis shows that the amoxicillin complexes are mainly driven by hydrogen bonds, while van der Waals interactions with chitosan and hydrophobic interactions with graphene oxides are modelled for the ibuprofen complexes. Energy decomposition analysis (EDA) shows that electrostatic energy is a major contributor to the stabilization energy in all cases. The results obtained in this work promote the use of graphene oxides and chitosan as potential adsorbents for the removal of these emerging pollutants from water.
This research aimed to use students' modeling processes as a means of scientific inquiry. Students constructed models to explain the interactions between felodipine R and S and protein. The approach encouraged active student participation in molecular interaction modeling and offered students a "model-based teaching" experience for developing explanations of chemical phenomena. The concept is built on four structural concepts in chemistry�molecular interactions, Gibbs free energy, chemical equilibria, and optical isomerism. This framework enabled the examination of medical students' ability to integrate general chemistry for developing models that can explain drug interactions. This proposal is part of a research cycle using design-based research for a qualitative methodology centered on modeling. This research provides evidence that constructivist teaching is possible as a modelbased intervention in the classrooms, measured in a medical training context, allowing students to develop, evaluate, and constantly revise their chemical understanding.
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