Abstract:
Abstract: Fullerenes, boron nitride nanotubes (BNNTs), and carbon nanotubes (CNTs) have all been
extensively explored for biomedical purposes. This work describes the use of BNNTs and CNTs as
mycolactone inhibitors. Density functional theory (DFT) has been used to investigate the chemical
properties and interaction mechanisms of mycolactone with armchair BNNTs (5,5) and armchair CNTs
(5,5). By examining the optimized structure and interaction energy, the intermolecular interactions
between mycolactone and nanotubes were investigated. The findings indicate that mycolactone can
be physically adsorbed on armchair CNTs in a stable condition, implying that armchair CNTs can
be potential inhibitors of mycolactone. According to DOS plots and HOMO–LUMO orbital studies,
the electronic characteristics of pure CNTs are not modified following mycolactone adsorption on
the nanotubes. Because of mycolactone’s large - interactions with CNTs, the estimated interaction
energies indicate that mycolactone adsorption on CNTs is preferable to that on BNNTs. CNTs can be
explored as potentially excellent inhibitors of mycolactone toxins in biological systems.
Keywords: mycolactone; nanotubes; density functional theory (DFT); boron nitride nanotubes
(BNNTs); carbon nanotubes (CNTs); HOMO–LUMO orbital; inhibitors
