摘要
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。
Aim To simulate the inhalation of the C21 H27NO and C29H41 NO4 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 C21 H27 NO or C29 H41 NO4 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 detoxifieation agents with methadoneor buprenorphine-loaded carbon nanotubes.
出处
《药学学报》
CAS
CSCD
北大核心
2006年第9期888-892,共5页
Acta Pharmaceutica Sinica
关键词
美沙酮
丁丙诺啡
纳米碳管
分子动力学
封装
methadone
buprenorphine
carbon nanotube
molecular dynamics
loading
