A DFT study of interaction of folic acid drug on functionalized single-walled Carbon Nanotubes

Authors

  • Hossein Aghaie -
  • Shahla Hamedani -
  • Shahram Moradi -
Abstract:

In this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (DFT). Furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. The DFTB3LYP/6-311G(d) calculations revealed that the binding energies of single walled carbon nanotubewith folic acid have negative values and decrease with increasing in the number of functionalization.

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

a dft study of interaction of folic acid drug on functionalized single-walled carbon nanotubes

in this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (dft). furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. the dftb3ly...

full text

Investigation of hydralazine drug adsorption on functionalized single-walled carbon nanotubes by density functional theory (DFT) method

Background: In recent years, advances in nanotechnology presents opportunities to overcome limitations in targeted drug delivery. Nano drug carriers have the ability to change the pharmacokinetics of drugs and can improve efficacy and reduce side effects. The objective of the present work is to study the interaction of Hydralazine with functionalized carbon nanotubes by performing density funct...

full text

The investigation of interaction between Cyclophosphamide and single walled Carbon Nanotubes with DFT and NBO

The molecular structure of Cyclophosphamide (N, N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide is the anti cancer drug and used to treat cancer and immune diseases) and SWCNTswere calculated by the B3LYP density functional model with 6-311G* basis set with Gaussian 09program. The nanotube used in this study, includes 120 C atoms (5, 5) type. The NBO analysisshowed there is a hyperco...

full text

Investigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study

In this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (SWCNT) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. We used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...

full text

A Theoretical Study of H2S and CO2 Interaction with the Single-Walled Nitrogen Doped Carbon Nanotubes

The physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of B3LYP/6-31G* at the level of theory on Gaussian 03 software. A variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

full text

A Theoretical Study of H2S and CO2 Interaction with the Single-Walled Nitrogen Doped Carbon Nanotubes

The physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of B3LYP/6-31G* at the level of theory on Gaussian 03 software. A variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

full text

My Resources

Save resource for easier access later

Save to my library Already added to my library

{@ msg_add @}


Journal title

volume 11  issue 1

pages  21- 27

publication date 2014-09-01

By following a journal you will be notified via email when a new issue of this journal is published.

Hosted on Doprax cloud platform doprax.com

copyright © 2015-2023