Abstract
Single-walled carbon nanotubes (SWNTs) have emerged as promising drug delivery vehicles due to their exceptional structural and chemical properties. This study employs molecular dynamics (MD) simulations to investigate the adsorption, interaction dynamics, and electrically controlled release of green tea catechin derivatives, epigallocatechin (EGC) and epigallocatechin gallate (EGCG), onto armchair SWNTs with chiralities (10,10), (12,12), and (14,14). Our findings demonstrate that EGC and EGCG exhibit the most stable interactions with SWNTs, primarily driven by enhanced π-π stacking interactions. This is evidenced by lower Root Mean Square Deviation (RMSD) values and closer interaction distances between the catechin derivatives and the SWNTs. Furthermore, we explore the influence of an external electric field on the van der Waals interaction energies between the catechins and SWNTs. Our results indicate that the application of an electric field can effectively modulate these interactions, providing a potential mechanism for controlled drug release. Among the studied SWNTs, the (14,14) SWNT consistently exhibits the strongest interactions with the catechin derivatives and demonstrates the most responsive behavior to electric field modulation. These findings suggest that (14,14) SWNTs may be particularly suitable as electrically controlled drug delivery vehicles for green tea catechins and other molecules with similar structural characteristics.
Published Version
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