CNT as a robust delivery vehicle for anti-breast cancer drugs: A combined DFT and in-silico study

Nanomedicine has transformed cancer therapy by introducing and developing nanocarriers to enhance drug delivery. Herein, we have executed a computational investigation of the efficiency of two anti-breast cancer drugs viz. Exemestane (EXE) and Ruxolitinib (RUX) are delivered through armchair CNT (10,10). The encapsulation process of drugs in CNTs has been investigated through an analysis of various structural and electrical parameters viz. atom centered density matrix(ADMP), adsorption energy, electrostatic potential map(ESPM), molecular orbital(MO) analysis, natural bond orbital (NBO) analysis, non-covalent index (NCI) plot, and projected density of state (PDOS). The higher adsorption value of RUX -72.42 kcal/mol(-3.14 eV) with CNT and CNT-EXE -63.29 kcal/mol(-2.75 eV) indicates a stronger binding affinity of RUX and EXE. The electronic properties of the CNT were examined and compared before and after the adsorption process.Study of several thermodynamic parameters revealed that the whole encapsulation process is exothermic and spontaneous in nature. The stabilizing interaction of drugs and CNT has been established and validated from ADMP molecular dynamics simulation and NCI analysis was performed through the encapsulation procedure of the drugs within CNT at room temperature. The best docking score showed the CNT with EXE (-7.6 kcal/mol) followed by CNT with RUX (-7.5 kcal/mol), higher than the studied drugs i.e. EXE (-7.3 kcal/mol) and RUX (-7.2 kcal/mol). The docking score indicates that the inclusion complex has a better interaction and pave the way for unlimited opportunities for the delivery vehicle of CNT for the studied drugs within the biological systems.