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Identifier 000414242
Title Θεωρητική μελέτη της αλληλεπίδρασης αντι-καρκινικών φαρμάκων με νανοπορώδη υλικά
Alternative Title Theoretical study of the interaction of anti-cancer drugs with nanoporous materials
Author Κοτζαμπασάκη, Μαριάννα Ιω
Thesis advisor Φρουδάκης, Γεώργιος Ε.
Reviewer Γανωτάκης, Δημήτριος
Μπικιάρης, Δημήτριος
Τρικαλίτης, Παντελής
Τριανταφυλλίδης, Κωνσταντίνος
Φαράντος, Σταύρος
Φρουδάκης, Γεώργιος
Abstract Cancer is an increasingly serious threat to global public health, according to the World Health Organization, which states that the number of cancer cases will reach 24 million a year by 2035. There is a list of chemotherapeutics that are widely used in cancer therapy, including busulfan, doxorubicin, 5-fluoracil, paclitaxel, cisplatin, gemcitabine, imatinib, tamoxifen, methotrexate and many others. Cancer chemotherapies are curbed by their unspecificity towards tumor cells, leading to high doses, rapid clearance, poor pharmacokinetics and serious side effects. Nanoparticle-therapeutics can reduce the risks associated with free drug therapeutics while improving the efficacy of conventional drugs. Recently, Metal-Organic Frameworks (MOFs) have been proposed as potential nanocarrier platforms for anti-cancer drug delivery, due to their low toxicity, biodegradability, high internal surface area, widely tunable composition, high payloads and controlled drug release. In this thesis, we performed molecular simulations to study anti-cancer drug adsorption and diffusion in MOFs. Computational simulations can offer a unique insight into the drug adsorption and diffusion mechanisms in porous nanocarriers at the atomic level, since a clear molecular-level understanding is important for the development of novel drug delivery systems with better control of drug administration. In particular, we have applied a multi-scale methodology, comprising of DFT calculations and GCMC/MD simulations, to study the adsorption and diffusion properties of the anticancer drug Gemcitabine (GEM) in a series of IRMOFs. Our results indicated suitable drug/MOF interactions for drug adsorption with a slow release. High drug loading capacities were calculated for all host-materials, surpassing even ten times the amount of GEM storage in other conventional materials. The mobility of GEM in the IRMOFs’ pores was also investigated and a slow drug release rate was revealed, thus reducing the side effects of the traditional medicine and improving the life expectancy of patients suffering from cancer. This thesis underscores the molecular behavior of a drug in porous materials, which plays a key role in drug loading and release. Our results show that all the studied IRMOFs are promising nano encapsulators for storage of GEM which can be used as alternatives to conventional drug delivery systems and suggest further experimental testing.
Language Greek
Subject Anti-cancer drugs
Drug delivery
Metal-organic frameworks (MOFs)
Molecular simulations
Μέταλλο-οργανικά σκελετικά υλικά (MOFs)
Μεταφορά φαρμάκων
Μοριακές προσομοιώσεις
Issue date 2018-01-29
Collection   Faculty/Department--Faculty of Sciences and Engineering--Department of Chemistry--Doctoral theses
  Type of Work--Doctoral theses
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