Conception et réalisation par modélisation moléculaire de nanotubes de carbone (CNTs) et de nitrure de bore (BNNTs) comme vecteurs médicamenteux du Crizotinib dans le traitement ciblé du cancer du poumon.

Abstract

In this work, generalities on chronic lung diseases, such as asthma, COPD diseases or bronchial cancer have been developed. The use of nanoparticles, in particular carbon nanotubes NTCs and BNNTs have been studied and exploited as targeted vectorial administrators of anti-cancer agents. The DFT calculation methods have been treated. A study on the adsorption mechanisms and interactions between the anticancer drug molecule Crizotinib (CZT) on the surface of carbon nanotubes (CNTs) and boron nitride (BNNTs) was carried out with the aim of determining the nano-carrier the most suitable for the administration of this drug. Investigations were carried out using Density Functional Theory (DFT) and Conductive Type Screening Model for Real Solvents (COSMO-RS). Quantum molecular descriptors (QMDs) were also calculated to explain the mechanism of drug-carrier interaction and adsorption energy. Using the COSMO-RS method, a stronger interaction is observed for CZT-NTCs compared to CZT-BNNT. A solvation study in water also revealed that the CZT-NTCs complex is more soluble than CZT-BNNTs. Finally, a quantum theory analysis of atoms in molecules (QTAIM) was used to investigate the nature of intermolecular interactions. Based on the results obtained, it was concluded that when administering the drug CZT in biological media, CNTs are more stable and better releasers than BNNTs.