Project description
Enabling efficient in silico screening of intestinal drug solubility
Improving the bioavailability of active pharmaceutical ingredients is a challenge in drug development, particularly when it involves solubilising lipophilic compounds within the small intestine, where lipids and bile salts form colloidal structures. Supported by the Marie Skłodowska-Curie Actions programme, the ABSOLUTE project aims to address this by creating a computational platform to simulate and predict drug solubilisation in biorelevant media that mimics gastrointestinal fluids (GIFs). To do so, it will create key Martini 3 molecular models to improve the parameterisation of bile salts and drugs and pharmaceutical compounds. Then, by simulating GIFs containing all observed micelles, vesicles and droplets, it will monitor how drugs are solubilised in these environments.
Objective
Improving the oral absorption of poorly water-soluble drug molecules remains one of the major challenges in the pharmaceutical industry. A key bottleneck in this process is the solubilization of administered lipophilic compounds in the small intestines, where bile salts (BS) and lipids assemble into colloidal particles. Therefore, understanding the mechanisms and controlling factors of this process is critical for drug development.
The advent of powerful supercomputers has enabled the integration of in silico techniques into the investigation of complex, realistic systems. However, no existing computational platform explicitly accounts for intermolecular interactions to predict drug solubilization in gastrointestinal fluids (GIF). In this project, I will employ coarse-grained (CG) molecular dynamics (MD) to characterize the particles in GIF, and develop a python based computational platform to predict drug solubilization. The time and size scales involved, and the complexity of multi-component systems, make CG MD the most appropriate modeling tool to my project.
An important initial step will be the development of required molecular models within the widely used and state-of-the-art Martini 3 framework. This task will leverage mine and the supervisor’s expertise to fill an important gap in CG MD bile salts and drug parameterization, and will expand on its own the applicability of CG MD to entire new areas. I will simulate GIF containing all scales of micelles/vesicles/droplets that are experimentally detected but not yet computationally studied in the entire range. Finally, I will be able to follow the solubilization mechanisms of drug molecules in the created GI environments, also leveraging a non-academic placement with an important pharmaceutical partner. Ultimately, this work will enable efficient in silico screening of intestinal drug solubility before in vitro and in vivo studies and guiding the identification of promising candidates for drug discovery.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
You need to log in or register to use this function
Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
-
HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
See all projects funded under this programme
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
See all projects funded under this funding scheme
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2025-PF
See all projects funded under this callCoordinator
Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
1099 085 Lisboa
Portugal
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.