美沙酮、丁丙诺啡纳米碳管封装的分子模拟

目的模拟纳米碳管对美沙酮、丁丙诺啡有效成分C₂₁H₂₇NO和C₂₉H₄₁NO₄的吸入与俘获，探讨美沙酮、丁丙诺啡纳米碳管封装及其缓释、 长效药物开发的可能性。方法基于MM＋力场的传统分子动力学方法。结果 对于直径分别大于1或1.25 nm的开口碳管，C₂₁H₂₇NO或C₂₉H₄₁NO4分子在管口处的势能高于管中央，分子可主动进入碳管内；目前制备的单壁纳米碳管非常适合于封装美沙酮及丁丙诺啡。结论以纳米碳管为载体有望研发新的美沙酮与丁丙诺啡的缓释、长效戒毒药物。

Molecular simulations of the loading of methadone and buprenorphine into carbon nanotubes

Aim To simulate the inhalation of the C_(21)H_(27)NO and C_(29)H_(41)NO_4 molecules,the effective components of methadone and buprenorphine,into carbon nanotubes,and discuss the feasibility of the loading of methadone and buprenorphine into carbon nanotubes.Methods The MM+ force-field based molecular dynamics(MD) method uas used.Results The ends-opened carbon nanotubes with diameter larger than 1 or 1.25 nm can initiatively inhale the C_(21)H_(27)NO or C_(29)H_(41)NO_4 molecule,and both two molecules have higher potential energy at the open ends of the carbon tubes than that at the middle of the tubes;the present single-walled nanotubes are very suitable for the loading of methadone and buprenorphine.Conclusion It is possible to make sustained-release detoxification agents with methadone-or buprenorphine-loaded carbon nanotubes.