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Modeling the pharmacokinetics profiles of therapeutic peptides by chemoinformatics methods

Descripción del proyecto

El cribado virtual de péptidos terapéuticos podría acabar con las barreras que actualmente impiden su uso generalizado

A lo largo de los dos últimos decenios, diversos progresos tecnológicos sustanciales han renovado el interés científico en la promesa de los péptidos terapéuticos para mejorar la salud y el bienestar de las personas de todo el planeta. Sin embargo, a pesar de su posible aplicación en muchas afecciones y enfermedades, los péptidos terapéuticos se encuentran con importantes barreras prácticas relacionadas con su baja estabilidad y su breve semivida. En el proyecto PeptiMOL, financiado con fondos europeos, se desarrollan modelos matemáticos y herramientas computacionales en una plataforma quimioinformática basada en Java para ayudar a los científicos a cribar o diseñar de forma virtual péptidos con las características fisicoquímicas y la bioactividad deseables. El proyecto tiene como objetivo presentar vías alternativas para la administración de péptidos, que sustituyan a las diversas inyecciones al día que se requieren en la actualidad para tratar muchas enfermedades.

Objetivo

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.

Coordinador

MOLDRUG AI SYSTEMS SL
Aportación neta de la UEn
€ 160 932,48
Dirección
CALLE OLYMPIA AROZENA, 45
46018 Valencia
España

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Región
Este Comunitat Valenciana Valencia/València
Tipo de actividad
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Enlaces
Coste total
€ 160 932,48