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Drugs and Biomaterials (FCE)
Doctoral Programme,
Faculty of Chemical Engineering
The Drugs and Biomaterials study programme focuses mainly on the fields of medicinal chemistry, drug analysis and the study of the structures of solid pharmaceuticals, research about and study of the properties of inorganic and polymeric materials for biomedical applications, pharmaceutical process engineering, and applied informatics for the pharmaceutical industry. CareersGraduates of this programme will be qualified for employment at universities, Czech Academy of Sciences institutes, and research and technology centres in the Czech Republic and abroad, mainly in the areas of basic and applied research of drugs and pharmaceutical forms, pharmaceutical technologies and biomaterials. Further employment opportunities for graduates are additionally to be found at R&D institutes, in analytical and control laboratories for industrial companies in these fields, and in public (governmental) administrative units, including professional R&D management positions. Programme Details
Ph.D. topics for study year 2026/27Particle informatics
AnnotationDrug substances are typically produced in the form of crystals. However, the properties of these crystals can vary dramatically when considering various polymorphs or multicomponent drug solid forms (i.e., salts or cocrystals). The goal of this project is to characterize the surface properties of the drug crystals utilizing the crystal structure. As a part of the project, the student will be involved in the preparation of drug solid forms of interest and their characterization using single-crystal XRD, followed by the solution of the crystal structure. The obtained information will be used to predict properties of the crystal surface in terms of molecules present on the surface, hydrophobicity/hydrophilicity of the surface, intermolecular interactions between molecules located on the crystal surface and to correlate these data with the properties of produced crystals (e.g., stability under elevated temperature or humidity, solubility or dissolution). Furthermore, we would extend the information about the crystal structure to the prediction of crystal-crystal interaction and their relation to the crystal flowability or prediction of bulk properties of crystals (e.g., hardness) and its relation to powder tabletability Utilization of inter-and intra-molecular interactions in modelling of drug-polymer systems
AnnotationInterparticle interactions play a significant role during the process of micelle formation, stabilization of nanoparticles during antisolvent precipitation, stabilization of drug molecules in supersaturated solution during drug dissolution, or even in the process of selection of suitable polymers to prepare amorphous solid dispersion. In this thesis, we would like to utilize quantum mechanics and all-atom molecular dynamic simulations to tackle the above-mentioned challenges. The first studied system will contain a selection of suitable polymers to prepare an amorphous solid solution (ASS) with the selected drug while maximizing the long-term stability of ASS. In addition, we plan to study the interaction of selected polymers with a drug in a water environment to maximize drug solubility and prevent drug precipitation from supersaturated solution. The second studied system will consist of surfactant molecules (both synthetic and natural) in a water environment where we plan to study the impact of concentration of surfactant molecules, length of hydrophobic and hydrophilic chains, presence of ionic strength or temperature variation on the formation of micelles/surfactant molecule coils. Particular attention will be considered when drugs are added to this system, where the goal will be to understand the solubilization of drug molecules in the surfactant micelles. Obtained results will be compared with available experimental data containing the solubility of the drug in a polymer, time evolution of drug concentration in the supersaturated solution stabilized with polymer, or permeation measurement of drug molecules in the presence of surfactants and polymers. Simulations will start from quantum-chemical calculations of the COSMO-RS type to enable the first and relatively quick qualitative estimation of Hansen's solubility parameters and can thus serve in the initial screening of suitable polymers. In the next step, molecular dynamic simulations will be used to simulate the polymer-drug affinity in a real system arrangement (ideally including basic experimental knowledge). |
Updated: 20.1.2022 16:26, Author: Jan Kříž