Carbon nanotube as a carrier in drug delivery system for carnosine dipeptide: A computer simulation study.
Biological application of carbon nanotube in drug delivery is our main concern in this investigation. For this purpose interaction of carnosine and carbon nanotube was studied in both gas phase and separately in aqueous media. Three possible interactions of carnosine dipeptide with (5,5) carbon nanotube in physiological media were considered. At first step each species were modeled using quantum mechanical calculations, in the next step, their properties in aqueous solution were studied by applying Monte Carlo simulations. The results of density functional calculations in gas phase showed that interaction of zwitterion of carnosine with carbon nanotube via NH3+had relatively higher interaction energy than the other complexes. Computation of solvation free energies in water showed functionalization with carnosine enhanced the solubility of carbon nanotube significantly that improve the medicinal applications of these materials. Calculation of complexation free energies indicated that zwitterion of carnosine with carbon nanotube via NH3+produced the most stable complex in aqueous solution. This tendency could be observed in gas and liquid phase similarly.
Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran. Electronic address: sepidehketabi@yahoo.com.
Sepideh
S
Ketabi
Department of Biochemistry, Falavarjan Branch, Islamic Azad University, Falavarjan, Iran.
Leila
L
Rahmani
D002336:Carnosine / Q000008:administration & dosage* / Q000737:chemistry; D003198:Computer Simulation; D004150:Dipeptidases / Q000737:chemistry; D004337:Drug Carriers / Q000737:chemistry*; D016503:Drug Delivery Systems; D009010:Monte Carlo Method; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011789:Quantum Theory; D012996:Solutions; D012997:Solvents; D013816:Thermodynamics
D004337:Drug Carriers; D037742:Nanotubes, Carbon; D012996:Solutions; D012997:Solvents; D002336:Carnosine; D004150:Dipeptidases; C019673:aminoacyl-histidine dipeptidase
Carbon nanotube; Carnosine; Density functional theory; Monte Carlo simulation; Solvation free energy