Molecular Modeling Study of Drug-DNA Combined to Single Walled Carbon Nanotube

• Published in: Journal of cluster science Vol. 23; no. 2; pp. 259 - 272
• Main Authors: Monajjemi, Majid, Mollaamin, Fatemeh
• Format: Journal Article
• Language: English
• Published: Boston Springer US 01.06.2012; Springer Nature B.V
• Subjects: Apoptosis; Biomolecules; Cancer; Carbon; Catalysis; Cell division; Chemical properties; Chemistry; Chemistry and Materials Science; Density functional theory; E coli; Enthalpy; Gibbs free energy; Hydrocarbons; Inorganic Chemistry; Ligands; Monte Carlo simulation; Nanochemistry; Nanotechnology; Optical properties; Original Paper; Physical Chemistry; Single wall carbon nanotubes; Solvents; Temperature; Thermal energy; Solvent effect; Drug delivery; DFT; Monte Carlo; Cisplatin-SWNT; Thermodynamics properties
• ISSN: 1040-7278; 1572-8862
• DOI: 10.1007/s10876-011-0426-y

One of the applications of nanotechnology is use of carbon nanotubes for the targeted delivery of drug molecules. To demonstrate the physical and chemical properties of biomolecules and identify new material of drug properties, the interaction of carbon nanotubes (CNTs) with biomolecules is a subject of many investigations. CNTs is a synthetic compound with extraordinary mechanical, thermal, electrical, optical, and chemical properties widely applied for technological purposes. In this article we have tried to investigate thermodynamic parameters and dielectric effects in different solvents for one of the most famous anticancer drug “cisplatin” combined to SWCNT, by Monte Carlo and density functional theory (DFT) calculations. Cause of platinum element in cisplatin we have done calculations as Gibbs free energy, thermal enthalpy, thermal energy and entropy at 6-31G** basis set with SCRF model of solvent. In this work, the major point has been embedded that results of both two methods of Monte Carlo and DFT can overlap with each other and cisplatin- SWCNT is a suitable compound for drug delivery in different media.