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Abstract
In cancerous disease treatment, drug delivery process is the most decisive aspect. Selecting the appropriate carrier becomes crucial for higher drug effectiveness. Dithymoquinone (DTQ), as a potential anti-cancer drug, has a low solubility in aqueous media which probably can limit its potential use. To overcome this problem, polyethylene glycol (PEG) was chosen as a carrier to improve this property. Compatibility of this polymer at various degrees of polymerization with DTQ was investigated by means of molecular dynamics simulation (MD). Parameters including interaction energy of the polymer/DTQ systems, radius of gyration (Rg) of each polymer during simulation process and Flory-Huggins interaction were calculated. A Conductor-like Screening Model for Real Solvents (COSMO-RS) was used as a complementary study to show the polarity, affinity and reactivity of the PEG/DTQ systems. The different studies led to the same conclusion: PEG 60 is the more suitable polymer to encapsulate DTQ as a potential drug.
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