Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy
2023; Taylor & Francis; Volume: 122; Issue: 5 Linguagem: Inglês
10.1080/00268976.2023.2259503
ISSN1362-3028
AutoresAbduladheem Turki Jalil, Uday Abdul‐Reda Hussein, Ali Abdulhussain Fadhil, Furqan S. Hashim, Ahmed Faisal, Zainab Hussein Adhab, Abbas F. Almulla, Hamed Soleymanabadi,
Tópico(s)MXene and MAX Phase Materials
ResumoAbstractThe 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 B364- 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.KEYWORDS: C4B32modificationLamivudineborospherenes Disclosure statementNo potential conflict of interest was reported by the author(s).
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