First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C₆₀ fullerene.
The interaction between oxazepam and C₆₀ fullerene was explored using first-principles vdW-DF calculations. It was found that oxazepam binds weakly to the fullerene cage via its carbonyl group. The binding of oxazepam to C₆₀ is affected drastically by nonlocal dispersion interactions, while vdW forces affect the corresponding geometries only a little. Furthermore, aqueous solution affects the geometries of the oxazepam approaching to fullerene slightly, while oxazepam binds slightly farther away from the nanocage. The results presented provide evidence for the applicability of the vdW-DF method and serve as a practical benchmark for the investigation of host-guest interactions in biological systems.
Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran. ganji_md@yahoo.com
Masoud Darvish
MD
Ganji
Mahnaz
M
Nashtahosseini
Saeed
S
Yeganegi
Mahyar
M
Rezvani
D014151:Anti-Anxiety Agents / Q000737:chemistry*; D004337:Drug Carriers / Q000737:chemistry*; D004339:Drug Compounding; D037741:Fullerenes / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D010076:Oxazepam / Q000737:chemistry*; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics
D014151:Anti-Anxiety Agents; D004337:Drug Carriers; D037741:Fullerenes; D010076:Oxazepam; C069837:fullerene C60