Effect of tautomerism on Au-6-mercaptopurine nanocluster stability
Abstract
We have investigated the stability of conjugated nanoparticles of Au-6-Mercaptopurine (6-MP) using ab initio density functional theory. We have studied the conjugation of the 6 tautomers of 6-MP via the different atomic sites with the gold nanoparticles. Our results show that the least stable tautomer has the strongest adsorption with the Au nanoparticles whereas the most stable tautomer has the weakest adsorption. We will discuss our results to explain the experimentally observed increased plasma half life time of the conjugated drug in vitro.
- Publication:
-
Solid State Physics
- Pub Date:
- February 2013
- DOI:
- 10.1063/1.4791075
- Bibcode:
- 2013AIPC.1512..390R
- Keywords:
-
- ab initio calculations;
- adsorption;
- density functional theory;
- drugs;
- gold;
- isomerism;
- nanomedicine;
- organometallic compounds;
- 68.43.Bc;
- 68.43.Mn;
- 71.15.Mb;
- 87.85.Rs;
- Ab initio calculations of adsorbate structure and reactions;
- Adsorption/desorption kinetics;
- Density functional theory local density approximation gradient and other corrections;
- Nanotechnologies-applications