The prediction of COOH functionalized carbon nanotube application in melphalan drug delivery

Abstract

Using quantum chemical calculations, noncovalent functionalization of melphalan drug on the surface of functionalized carbon nanotube (NT) have been examined. Quantum molecular descriptors of noncovalent interactions were investigated. It was concluded that binding of drug melphalan into COOH-functionalized NT (FNT) is exothermic and makes the system stable. Comparison between FNT and COCl functionalized NT (F NT) showed that FNT has more binding energy and may act as a carrier for drug delivery (if the noncovalent functionalization is desired). The OH and NH 2 groups of melphalan may bond to Cl (COCl mechanism) and COOH (COOH mechanism) of F NT and FNT, respectively. Therefore, four mechanisms for the covalent functionalization have been investigated. The transition states of four pathways were optimized and activation parameters were evaluated. The high barriers of COOH pathway are greater than those of COCl pathway and therefore F NT is suitable carrier for covalent functionalization.

Carboxyl Functionalization of N-MWCNTs with Stone–Wales Defects and Possibility of HIF-1α Wave-Diffusive Delivery

“…At the Stone–Wales defects of the interface region, the nanotube surface is functionalized with C–OH, C=O, and O=C–OH groups in comparable concentration proportions. Below we focus mainly on the carboxyl group because it is this group that is of importance in different medical problems [ 19 , 20 , 21 , 22 ].…”

“…Among such effective drug carriers are CNTs functionalized with carboxyl groups (COOH); the delivery of drugs with COOH-CNTs is analyzed elsewhere [ 19 , 20 , 21 , 22 ]. This type of drug carrier provides covalent and noncovalent bonds between drug molecules and COOH [ 20 , 21 , 22 ] and thermodynamically beneficial exothermal drug adsorption on its surface [ 19 , 20 , 22 ]. The possibility of the formation of a drug–COOH structure and its stability are determined by the minimum binding energy.…”

“…The microscopic mechanism that provides such a structure is not quite clear. Because its experimental studies cannot be thorough, quantum methods are applied to explore the possibilities of the attachment of different functional groups and drug biomolecules to CNTs, allowing estimations of quantum molecular descriptors, free energies of salvation, binding energies [ 19 , 20 , 21 , 22 , 23 , 24 ], etc.…”

Stochastic molecular modeling the transport coefficients of rarefied gas and gas nanosuspensions

“…The rarefied gas nanosuspension is a special case of a nanofluid. Nanofluids with spherical nanoparticles and carbon nanotubes have already been successfully used or are proposed for use in various applications (see for example [32][33][34][35]). The model of the viscosity of coarse dispersed fluid was developed by Einstein [36] and then generalized by many authors (see [37][38][39][40] and references therein).…”

Quantum‐Chemical Modeling of Cyclic Peptide‐Selenium Nanoparticle as an Anticancer Drug Nanocarrier

“…Different organic and inorganic drug delivery systems including silica NPs, gold NPs, iron oxide NPs, drug‐polymer conjugates, dendrimers, liposomes, and other inorganic NPs have been investigated to reduce the toxicity and to increase the biocompatibility and stability. Properties such as environmental compatibility, resistance to bacterial attacks, chemical stability and high mechanical strength make inorganic nanocarriers more widely used in biomedical applications than organic drug delivery systems …”