Theoretical study of amino derivatives and anticancer platinum drug grafted on various carbon nanostructures

Abstract

Density functional theory calculations with van der Waals approximation have been conducted to analyze the functionalization of various carbon-based nanostructures (fullerene, metallic, and semi-conducting nanotubes) with amino derivative groups. The results obtained with azomethine, show the formation of a five membered ring on fullerenes, and on nanotubes consistent with experimental observations. The attachment of an azomethine plus subsequent drug like a Pt(IV) complex does not perturb the cycloaddition process. Moreover, all theoretical results show that the length of different amino derivatives with subsequent Pt(IV) complex does not affect the complexed therapeutic agent when it is attached onto these carbon-based nanostructures.

Ab Initio Study of Azomethine Derivative Cancer Drug on Boron Nitride and Graphene Nanoflakes

“…Table 3). Note that these different characteristics were comparable to the ones previously determined on BNNT and CNT by using the VASP code plus the van der Waals interaction (i.e., B-C equal to 1.63 Å, N-C equal to 1.54 Å and C-C equal to 1.58 Å) [11,12].…”

“…In the simulation, different angular orientations of AzPt were investigated although perpendicular orientation favors the chemical cycloaddition reaction (when possible) as observed on nanotubes [11][12].…”

Encapsulation into Carbon Nanotubes and Release of Anticancer Cisplatin Drug Molecule

“…12,13 This vectorization enhances the cellular uptake and protects the molecules from degradation during its way to the nuclear region of cancer cell 14,15 . Drug molecules can thus be either chemically attached to the nanoparticles or be encapsulated inside the nanoparticles 16 .…”

“…The blocking of the drugs inside the CNT to avoid proliferation in unwanted zone and the release of the encapsulated molecules in the close proximity to the cancer cells become thus the key points to achieve to use CNTs as nanocarriers. Some theoretical works were performed on the vectorization of the Cisplatin into CNTs 16,[33][34][35][36][37][38][39] . In particular, in a previous work 40 , we studied the behavior of the Cisplatin molecule encapsulation inside different CNTs.…”

Nanovector formation by functionalization of TRAIL ligand on single-walled carbon nanotube: Experimental and theoretical evidences

“…The influence of the carboxylic functionalization at the end of the experimental SWCNT was supposed to be negligible in this theoretical part [19]. A PSE (48 atoms) molecule was then added on the surface of the SWCNT.…”