[Molecular simulations of the loading of methadone and buprenorphine into carbon nanotubes].
OBJECTIVE
To simulate the inhalation of the C21H27NO and C29H41NO4 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 C21H27 NO or C29H41NO4 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.


CONCLUSIONS
It is possible to make sustained-release detoxification agents with methadone- or buprenorphine-loaded carbon nanotubes.
Shen
Hai-jun
HJ
School of Aeronautics and Astronautics, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China. shj@nuaa.edu.cn
D002047:Buprenorphine / Q000737:chemistry*; D003198:Computer Simulation; D008691:Methadone / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D037742:Nanotubes, Carbon / Q000737:chemistry*; D009292:Narcotic Antagonists / Q000737:chemistry
D037742:Nanotubes, Carbon; D009292:Narcotic Antagonists; D002047:Buprenorphine; D008691:Methadone