In this research, the encapsulation and intermolecular non-bonded interactions of an anticancer drug, Diethylstilbestrol (DES), into the inner surfaces of BNNT (8,8-12) were investigated. All Density Functional Theory (DFT) calculations were performed in a gas phase. So, this research focuses on intermolecular hydrogen bonding, van der Waals and steric interactions between active sites of the BNNT and DES by quantum theory of atom in molecule (QTAIM) theory. QTAIM and non-covalent interaction index (NCI) analyses showed the interactions between the DES drug and the BNNT nanotube. The HOMO-LUMO orbitals, Density of States (DOS) plots, and reduced density gradient (RDG) analyses were carried out to determine the effect of DES adsorption into the nanotube. Furthermore, the effect of the abovementioned interactions between the DES and BNNT (8,8-12) on the electronic characteristics, and natural charges have also been estimated. Based on the results, the thermodynamic parameters of BNNT (8,8-12)/DES are in very close agreement with the NCI analysis and showed that the BNNT (8,8-12) adsorb DES via a physisorption process rather than chemical one and the sorption procedure was exothermic in benign and thermodynamically favorable. Therefore, the use of BNNT (8,8-12) as a carrier for DES drug has been confirmed theoretically.
Cancer has become a significant universal health problem. Anticancer drugs control the chemicals that sacrifice cancer cells by inhibiting their growth in their cell cycle. Interestingly, as much as boron nitride nanosheets and boron nitride nanotubes are degradable and non-toxic, they can act as suitable drug carriers for antitumor drugs and deliver them into target cells. In the present study, the encapsulation of diethylstilbestrol as an anticancer drug into the boron nitride (8,8) nanotube was investigated for the first time using the density functional theory: M06-2X and the natural bond orbital methods in the gas phase. Using natural bond orbital analysis, the charge transfer between diethylstilbestrol drug and boron nitride nanotubes (8,8)/ diethylstilbestrol complex was explored. Based on the results obtained from the calculation of encapsulation energy, it was found that the adsorption process was favorable. The interaction effects of diethylstilbestrol drug and boron nitride (8,8) nanotube on the natural bond orbital charge, the chemical shift parameters, and electronic properties were also evaluated. This study revealed that boron nitride (8,8) nanotubes can be a suitable carrier for diethylstilbestrol drug delivery. The ultra violet-visible spectra of diethylstilbestrol drug and the boron nitride (8,8) nanotubes/diethylstilbestrol complex were computed using time-dependent density functional theory (: M06-2X calculations.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.