Descrizione del progetto
Sviluppo di nuovi sistemi di somministrazione dei farmaci
Trovare i composti più efficienti per modificare i profili cinetici di rilascio dei farmaci nel corpo, rappresenta una delle sfide dell’industria farmaceutica. La ricerca su adsorbimento e distribuzione di composti organici sulla superficie o all’interno di nanoparticelle di argilla è estremamente rilevante. Il progetto METADRUG, finanziato dall’UE, si propone di applicare uno strumento computazionale metadinamico unico di campionamento potenziato al fine di analizzare e prevedere le proprietà farmaceutiche dell’interazione farmaco-composto. Sarà definita una strategia computazionale per riprodurre le cinetiche note di rilascio dei farmaci in complessi farmaco-argilla, seguita da un programma di previsione di cinetiche non note di rilascio dei farmaci rilevanti da argille laminari, porose e nanotubolari, contribuendo così allo sviluppo di nuovi sistemi di somministrazione dei farmaci e metodi innovativi di analisi della tecnologia farmaceutica.
Obiettivo
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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Meccanismo di finanziamento
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinatore
16163 Genova
Italia