The study of Letrozole adsorption upon CCT nanotube: A DFT/TD-DFT and spectroscopic (excited states and UV/Vis)

Abstract

In this research, the geometric structure of LTZ and CCT (5,0) was optimized with B3LYP/6-31G * method using the Gaussian 09W program package to investigate the weak interaction of Letrozole (LTZ) and carbon carbon nanotube (CCT). According to the calculation of the release energy, it was found that the drug delivery process is desirable. Also, the structural properties of the title compounds were assessed by thermodynamic and frontier molecular orbital (FMO) parameters. In this study, a series of measures have been performed to detect changes in drug loading properties and non-bonding interactions between the LTZ and CCT (5,0) nanotube. The non-bonding interaction effects of LTZ and CCT over the electronic properties were also evaluated and argued. The research is based on the fact that studies can help to understand the interaction between the LTZ drug and CCT (5,0) nanotube and the development of CCT-based drug release systems. This research aimed to determine variations in electronic properties of anticancer LTZ drug in presences CCT. Then, the reactivity and stability behavior of LTZ drug and on CCT to be examined by density functional theory (DFT). Then, frontier molecular orbital (FMO) and noncovalent interaction (NCI) analyses were performed, which decrease in reactivity described increase in the stability of LTZ drug.