Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy
- Title
- 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 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.
- Scientific Type
- غير معروف
- Journal volume
- e2259503
- Collaboration type
- مشترك
- Publish Date
- September 18, 2023
- Participated Universities (Publication)
-
Alnoor University
- Scopus status
- In Scopus
- Scopus index year
- 2 023
- Scopus quarter
- 2
- Scopus citation score
- 3.400000095
- Clarivate status
- In Clarivate
- Clarivate index year
- 2 023
- Clarivate impafact
- 1.937000036
- Pub. Med. status
- Not In PubMed
- Author (Publication)
-
احمد فيصل مطيع محمد صالح
- Journal (Publication)
- Molecular Physics
- Publisher (Publication)
-
Taylor & Francis
- ISSN
- 0026-8976
- Country (Publication)
-
United kingdom
- Country type
- عالمية
- College (Publication)
-
College of Pharmacy
- Departement (Publication)
-
Department of Pharmacy
- Media
-
Academic Paper
