Descripción del proyecto
Desarrollo de nuevos sistemas de administración de fármacos
Encontrar los compuestos más eficaces para modificar los perfiles cinéticos de liberación de fármacos en el organismo es uno de los retos de la industria farmacéutica. La investigación sobre adsorción y difusión de compuestos orgánicos en la superficie o dentro de nanopartículas de arcilla resulta especialmente útil. El objetivo del proyecto METADRUG, financiado con fondos europeos, es la aplicación de una herramienta computacional metadinámica de muestreo mejorada para analizar y predecir las propiedades farmacéuticas de la interacción fármaco-compuesto. Se definirá una estrategia computacional para reproducir la cinética de liberación de fármacos conocida en complejos fármaco-arcilla, seguido de un programa para la predicción de la cinética de liberación desconocida de fármacos pertinentes de arcillas laminares, porosas y nanotubulares, lo que contribuirá al desarrollo de nuevos sistemas de administración de fármacos y a novedosos métodos de análisis en tecnología farmacéutica.
Objetivo
Finding the most efficient and cheapest drug-excipient complex for an increased or modified release kinetics profile of drugs in the body is a current technological challenge in the pharmaceutical industry, especially to improve the treatment of high prevalence and third-country diseases. In this context, it is highly interesting the research on adsorption and diffusion of organic compounds in the surface or internal spaces of clays or related systems. The aim of this proposal is to apply the unique enhanced sampling metadynamics computational tool to properly analyse the processes involved at the nanometric scale, leading not only to rational principles but also to predictions of the pharmaceutical properties. Initially, a computational strategy based on metadynamics simulations will be defined to reproduce known drug release kinetics in drug-clay complexes. A program to automatize all the computations and data management (METADRUG) will be developed after that and in a subsequent step it will be applied to predict unknown release kinetics of relevant drugs from laminar, porous and nanotubular clays. The overall results shall allow determining the clay structural parameters and drug-clay interactions which modulate the release energetics, contributing to the development of new drug delivery systems and novel analysis processed in pharmaceutical technology. The comprehension and accurate prediction of drug increased or modified release phenomena will contribute in this manner to the EU to gain a competitive edge in this area. By means of the proposed project, the fellow will reach a great expertise in the field of Theoretical and Computational Chemistry by strengthening her skills in the use of classical and quantum chemistry methods, acquiring experience with the employment of metadynamics approaches, and learning about programming in Lammps and Plumed. The fellowship will also allow the applicant to develop a promising scientific career to the European level.
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MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinador
16163 Genova
Italia