A molecular dynamics (MD) study on the ether functionalized COF۴۲ as temperaturesensitivedrug delivery system for taxol anti-cancer drug

The covalent organic frameworks (COFs) are very useful materials in nanotechnology, research andother industries due to their inherent porosity and high-level porosity, biocompatibility, high sustainability,multidimensional structure, post-synthesis and other benefits. In such a way, the applications of COFs continuefrom gas storage and separation to smart drug delivery and are increasing day by day [۱]. In this work, amolecular dynamics (MD) study of a temperature-sensitive smart drug delivery system based on the twodimensionalCOF۴۲ functionalized with ether groups, as a carrier of the anticancer drug taxol, was performed.MD simulations were performed at ۲۹۸.۱۵, ۳۱۰.۱۵, ۳۱۵.۱۵, and ۳۲۳.۱۵ K, and it was shown that the bindingenergy changes with the change of temperature. Also, among the intermolecular interactions, van der Waals(vdw) interactions contributed the most, and electrostatic interactions and hydrogen bonding had a small sharein binding energy, which makes this framework suitable for smart drug delivery [۲].

کلیدواژه ها:

covalent organic frameworks ، drug delivery ، molecular dynamics ، anti-cancer