The aim of this study was to investigate the interactions of doxorubicin (DOX) anticancer drug with folic acid (FA) molecule as an important functional group for surface modification of silica nanoparticles. The interactions of DOX with FA molecule was explored at the presence and absence of 3-aminopropyltriethoxysilane (APTES) molecule. The first principle study by using density functional theory (DFT) was applied for this aim. The adsorption energy as well as the highest occupied molecular orbital (HOMO) were calculated for each simulations. Simulation results showed that doxorubicin interacts strongly with folic acid at the presence of APTES molecule. This can cause successful transport of DOX molecule in the body. Also, the presence of APTES molecule changed the active area of DOX carrier with suitable spatial orientation. At this state, carrier could better interact with tumor cells and release drug at the appropriate place of the body. Finally, conjugation of FA and APTES was proposed as an efficient ligand for modification the surface of novel nanomaterials to deliver DOX anticancer drug.

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