Drug delivery of carvedilol (cardiovascular drug) using phosphorene as a drug carrier: a DFT study. Issue 1 (31st December 2022)

• Record Type: Journal Article
• Authors: Rafique, Javeria; Afzal, Qaba Qusain; Perveen, Mehvish; Iqbal, Javed; Akhter, Mohammed Salim; Nazir, Sidra; Al-Buriahi, M. S.; Alomairy, Sultan; Alrowaili, Z. A.
• Is Part Of: Journal of Taibah University for science. Volume 16:Issue 1(2022)
• Page Start: 31
• Page End: 46
• Publication Date: 2022-12-31
• Subjects: Carvedilol -- drug delivery -- density functional theory -- phosphorene -- CVDs; Science -- Periodicals; Science; Periodicals; 505
• DOI: 10.1080/16583655.2021.2021789
• Languages: English
• ISSNs: 1658-3655

Abstract

Abstract : 2D nanomaterial phosphorene is a chemistically stable, biocompatible, and biodegradable drug delivery platform. This study investigates the drug loading efficiency of phosphorene for the cardiovascular drug carvedilol using density-functional theory (DFT). In the gas phase, carvedilol prefers to interact with phosphorene via P-H bonding with an adsorption energy of 0.59 eV (0.45 eV in water). The complex HOMO–LUMO energy gap has been calculated in gas and solvent media to assess phosphorene-carvedilol reactivity. As compared to free carvedilol and phosphorene, the phosphorene-carvedilol complex has increased solubility. The NCI analysis visualises non-covalent interactions within complexes. The low Van der Waals interactions between carvedilol and phosphorene allow for easy drug offloading. The phosphorene-carvedilol complex is more soluble in water than previously thought. Phosphorene's electron density changes significantly after complex formation, as revealed by charge decomposition plots and electron-localization function plots. PET (photo-induced electron transfer) analysis explains quenching. GRAPHICAL ABSTRACT: UF0001