Abstract
This article focuses on the molecular modeling of the release of doxorubicin from capsules composed of glucosamine(ethylene glycol) oligomers. Doxorubicin forms micelle structures with glucosamine(ethylene glycol), and the drug release mechanism can be studied through the modeling of oligomeric bond breaking under acidic, neutral, or basic conditions. Under these conditions, the activation energies were calculated to be 145.51, 135.78, and 287.60 kcal/mol, respectively, at the B3LYP/6-31G//PM3 level. Based on these values, doxorubicin can be released into acidic and neutral solutions but not into basic solution. Ethylene glycol chain length in glucosamine(ethylene glycol) also effects drug release. As the length of ethylene glycol increases, the amount of drug released increases under acidic conditions, but decreases under neutral and basic conditions. When the drug is released from glucosamine(ethylene glycol) oligomers, the drug molecule and glucosamine(ethylene glycol) molecules form a micelle structure. Studies found that, as the length of the ethylene glycol chains increases, the micelle structure is more easily formed. The ethylene glycol group can deliver doxorubicin to cancer cells in micelle form.
Highlights
Doxorubicin is an anthracycline ring antibiotic that is widely used as a cancer therapeutic
Optimization results show the potential of using glucosamine(ethylene glycol) as a drug delivery system
The second step was to simulate the release of doxorubicin from glucosamine(ethylene glycol) by considering the hydrolysis of diglucosamine(ethylene glycol) under acidic, neutral, and basic conditions (Scheme1)
Summary
Doxorubicin is an anthracycline ring antibiotic that is widely used as a cancer therapeutic. There are many approaches to drug delivery via drug/drug carrier combinations, such as encapsulation, hydrogel formation, nanoaggregation, and micellar delivery. Encapsulation and micellar delivery have received increased attention because this system can protect and carry the drug directed to its intended target. Janes et al [3] modified chitosan nanoparticles to carry the doxorubicin. Wang et al [4] encapsulated the chitosan, which has poor solubility in water, to increase the efficiency of drug delivery. Chan et al [5] synthesized chitosan-g-poly(ethylene glycol) as an alternative drug delivery system with the intention that conjugation to poly(ethylene glycol) would increase the solubility of chitosan. There are several studies on micellar delivery of doxorubicin
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