The application of Schiff's base covalent organic framework with ester functional group inthe release of the anticancer drug taxol in different temperature conditions usingmolecular dynamics method.

Nowadays, drug release through temperature control between healthy and cancer cells is also one ofthe most critical topics in drug delivery. Covalent organic frameworks (COFs) with specific structural units andfunctional groups can be optimized for efficient smart drug delivery applications. In this work, a moleculardynamics (MD) study of a temperature-sensitive smart drug delivery system based on the two-dimensionalCOF۴۲ functionalized with ester groups, as a carrier of the anticancer drug taxol, was performed. MD simulationswere performed at ۲۹۸.۱۵, ۳۱۰.۱۵, ۳۱۵.۱۵, and ۳۲۳.۱۵ K, and it was shown that the binding energy changes withthe change of temperature. Also, among the intermolecular interactions, van der Waals (vdw) interactionscontributed the most, and electrostatic interactions and hydrogen bonding had a small share in binding energy,which makes this framework suitable for smart drug delivery

کلیدواژه ها:

Covalent organic frameworks ، Temperature-sensitive ، Drug delivery ، Taxol ، Anticancer ، Moleculardynamics simulation.