Studying the possibility of using covalent organic framework based onbenzidine/triformylbenzene for temperature-sensitive release of doxorubicin by moleculardynamics simulation method

Considering the importance of introducing new drug delivery systems, in this research, the use of drugdelivery systems based on two-dimensional organic covalent frameworks (۲D-COF) based on imine using thebuilding blocks of ۳,۳-dimethoxybenzidine (DMB) and ۱,۳,۵-triformylbenzene (TFB) and will be investigated usingmolecular dynamics simulation. In the first part of the study, one-layer COF structures are drawn, and then the۱۰-layer structure will be obtained using the Packmol program. The use of mentioned COFs for temperaturesensitive drug delivery will be studied. In this study, the anticancer drug doxorubicin will be used as a model drug.The COF/drug system will be simulated at different temperatures in order to evaluate the ability to transport thedrug in a temperature-sensitive manner by examining the behavior of the system at the studied temperatures. Itis suggested that this simulation be done at four temperatures (۲۵, ۳۷, ۴۲ and ۵۰) degrees Celsius. The solventused in this simulation will be water. The molecular dynamics simulation part will be done using the Amberprogram and the preparation of the structures for the molecular dynamics simulation will be done using theprograms available in AmberTools. AmberTools and VMD programs will be used for data analysis. It is suggestedthat analyzes such as van der Waals interactions, electrostatics, hydrogen bonds and other cases be used ifneeded in order to analyze the results and interpret the data.

کلیدواژه ها:

COF ، molecular dynamics simulation ، temperature sensitive ، smart drug delivery ، anticancer