On the molecular dynamic of quercetin and chitosan behavior in water and 1-octhanol at different temperatures

20 January 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


rug delivery control systems allow the controlled transportation of therapeutic agents. In order to understand the behavour of chitosan as a drug delivery system, the behaviour of chitosan and quercetin in water and 1-octanol at 300 K and 310 K as a complex was calculated with molecular dynamics (MD) calculations. Meanwhile, Molecular docking (MDK) were used to make the complex of these molecules. Of nine quercetin’s conformations around chitosan, two were chosen to make a complex due to better energy affinity. The molecules interact between each other with hydrogen bonds. The molecules do not interact with 1-octanol, independent of temperature. In water, chitosan maintained insoluble with the increase of temperature. On the other hand, quercetin demonstrated a better solubilization with temperature increasement. The complex demonstrate a behaviour favorable to a drug delivery control system.


Molecular Dynamics


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