A First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery

a first-principles study on interaction between carbon nanotubes (10,10) and gallates derivatives as vehicles for drug delivery

first principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (dft) method. computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. all calculations were performed using dmol3 code which is based on dft. the doubl...

Study on interaction between carbon nanotubes (CNTs) as nano carrier for loading and delivery of Methotrexate

The Methotrexate delivery by carbon nanotubes (CNTs) and the structural changes of drugcombination upon the carbon nanotubes and bio thermodynamic of the drug have been studied by molecularcomputational methods. Computational molecular methods have been fulfilled by molecular mechanics methods with four force field, and semi empirical with all methods. We investigate different param...

Density Functional Theory Calculations of Functionalized Carbon Nanotubes with Metformin as Vehicles for Drug Delivery

Drug delivery by nanomaterials is an active emergent research area and CNTs draws considerable potential application owing to its unique quasi one-dimensional structure and electronic properties. Single walled carbon nanotubes and carbon fullerenes can be used in drug delivery due to their mechanical and chemical stability. The past few years, increasing attention by several reputed groups has ...

ONIOM studies of interaction between single-walled carbon nanotube and gallates derivatives as anticancer agents

Objective(s): The novel 7-hydroxycoumarinyl gallates derivatives are detected in many pharmaceutical compounds like anticancer and antimicrobial agents. Whereas carbon nanotubes (CNTs) have been discussed for nanomedicine applications and in particular as drug delivery systems. The capability of armchair (5, 5) SWCNT -based drug delivery system in the therapy of anticancer has been investigated...

Carbon Nanotubes: a Promising Approach for Drug Delivery

Carbon Nanotubes: a Promising Approach for Drug Delivery