A Titanium-Enhanced Boron Nitride Fullerene for the Drug Delivery of 5-Fluorouracil Anticancer: DFT Study

Abstract

Benefits of employing titanium (Ti)-enhanced boron nitride (BN) fullerene for the drug delivery of 5-fluorouracil (5FU) anticancer were investigated in this work by performing density functional theory (DFT) calculations. The models were optimized to obtain their stabilized geometries of singular states to be combined with each other to obtain the complex model of the bimolecular state. Six complexes of 5FU@TiBN models were obtained based on their stabilized interacting configuration with different electronic molecular orbital features and adsorption strength. C…Ti, O…Ti, F…Ti, and H…B types of interaction were found for the formation of complexes. Their details were examined by the evaluated features of the quantum theory of atoms in molecules (QTAIM) analyses. Based on the achievements, the models of 5FU@TiBN complexes were found suitable regarding the meaningful values of adsorption strength. However, the models of relaxed configurations showed significant impacts on both the complexes' structural and electronic features. Additionally, measuring variations of such electronic molecular orbital features could be a tool for complex recognition. In this regard, the investigated 5FU@TiBN complexes could be proposed for initiating a drug delivery process by specifying the desired configuration for approaching the purpose for the case of employing the TiBN adsorbent towards the 5FU anticancer. © 2022 by the authors.