Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy

Abstract

The present study investigates the utilisation of density functional theory (DFT) to examine unmodified and amino acid-functionalised C₄B₃₂ borospherenes as potential carriers for drug transport. The recent and significant finding of borospherenes, which are composed of a cluster of four carbon atoms fused into a B₃₆^4- structure (referred to as C₄B₃₂), has provided a valuable opportunity to explore the potential capabilities of unmodified and alanine-modified C₄B₃₂ clusters as efficient vehicles for medicinal substances. The main objective of this study was to utilise Density Functional Theory (DFT) to examine the interaction between unmodified and alanine-linked borospherenes and the medicinal substance Lamivudine (LV). The investigation results revealed that the incorporation of amino acids had a pivotal role in facilitating the distribution of bio-drugs, leading to an improvement in the binding capacity of the C₄B₃₂ cluster with the drug.

In this study, the dispersion-corrected density functional theory (DFT) approach proposed by Grimme examined long-range interactions. The calculations were performed utilising the B3LYP functional, implemented with the 6–31 + G(d) basis set in the GAMMES software. The electronic spectra of the drug@cluster complexes were analyzed using UV-Vis calculations, revealing a noticeable shift towards longer wavelengths, commonly called redshift. The results above highlight the significant potential of alanine-modified C₄B₃₂ borospherenes in drug delivery applications.

GRAPHICAL ABSTRACT

KEYWORDS:

• C₄B₃₂
• modification
• Lamivudine
• borospherenes

Disclosure statement

No potential conflict of interest was reported by the author(s).