Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran.
J Mol Model. 2013 Apr;19(4):1929-36. doi: 10.1007/s00894-013-1758-3. Epub 2013 Jan 24.
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.
使用第一性原理 vdW-DF 计算研究了奥沙西泮与 C₆₀富勒烯之间的相互作用。结果表明，奥沙西泮通过其羰基基团弱结合到富勒烯笼上。奥沙西泮与 C₆₀的结合受到非局部色散相互作用的强烈影响，而 vdW 力仅对相应的几何形状产生微小影响。此外，水溶液略微影响接近富勒烯的奥沙西泮的几何形状，而奥沙西泮略微远离纳米笼结合。所呈现的结果为 vdW-DF 方法的适用性提供了证据，并为生物体系中主体-客体相互作用的研究提供了实际基准。
