Descrizione del progetto
Lo screening virtuale dei peptidi terapeutici potrebbe eliminare le attuali barriere che ne impediscono un uso diffuso
Negli ultimi venti anni, i notevoli progressi compiuti in campo tecnologico hanno rinnovato l’interesse degli scienziati per la promessa di realizzare peptidi terapeutici volti al miglioramento della salute e del benessere delle persone in tutto il mondo. Tuttavia, nonostante le loro potenzialità di applicazione in numerose patologie e malattie, i peptidi terapeutici si trovano dinanzi importanti ostacoli pratici legati alla bassa stabilità e al breve tempo di dimezzamento degli stessi. Il progetto PeptiMOL, finanziato dall’UE, sta sviluppando modelli matematici e strumenti computazionali in una piattaforma chemioinformatica in ambiente Java, per aiutare gli scienziati a effettuare lo screening virtuale o la progettazione dei peptidi sulla base delle caratteristiche fisico-chimiche e della bioattività auspicabili. L’obiettivo del progetto è introdurre percorsi alternativi di amministrazione dei peptidi, sostituendo le varie iniezioni giornaliere attualmente necessarie per il trattamento di numerose condizioni.
Obiettivo
Peptides have been acclaimed as the drugs of the future, thanks to their high specificity and activity, as well as their easy degradation. This implies that they generally possess reduced toxicity, few secondary effects, and are thus administered in small doses.
Peptides possess multiple therapeutic applications, which include: antivirals, antifungals, antibiotics, modulators of the immune, cardiovascular and nervous systems, etc. However, it has been demonstrated that therapeutically relevant peptides generally exhibit limited capacity to diffuse across biomembranes such as the human gastrointestinal epithelium, in addition to their low stability. Moreover, due the short plasmatic half-life and low stability of these peptides, they are administered through injections, often several times a day. It is essential to develop methods for modeling the bioactivity of peptides, predict their pharmacokinetic profiles and ultimately allow for the design of novel peptide chains adapted to predetermined bioactivity profiles. Such modeling systems will allow for the design of peptides with favorable therapeutic efficacy, and above all, ensure their adequate bioavailability and (preferably oral) administration.
Based on this background, the objectives of PeptiMOL are:
• Define parameters (numerical molecular descriptors) for characterizing the structural, compositional and physicochemical properties of peptides and develop a user-friendly Java-based tool for their computation.
• Construct mathematical models to predict the PK properties of peptides using the state of the art statistical and machine learning techniques.
• Implement the developed models in a Java-based chemoinformatic platform which will enable potential end-users to virtually screen peptide libraries or design novel peptide structures with desirable physicochemical and PK profiles.
Campo scientifico
- natural sciencesbiological sciencesbiochemistrybiomolecules
- medical and health sciencesbasic medicinepharmacology and pharmacypharmaceutical drugsantibiotics
- medical and health sciencesbasic medicinepharmacology and pharmacypharmacokinetics
- medical and health sciencesbasic medicinepharmacology and pharmacypharmaceutical drugsantivirals
- natural sciencesmathematicsapplied mathematicsmathematical model
Parole chiave
Programma(i)
Argomento(i)
Meccanismo di finanziamento
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinatore
46018 Valencia
Spagna