Drug delivery of carvedilol (cardiovascular drug) using phosphorene as a drug carrier: a DFT study

Journal of Taibah University for Science

卷:16

Z. A. Alrowaili¹  Sultan Alomairy²  Sidra Nazir³  M. S. Al-Buriahi⁴  Javed Iqbal⁵  Qaba Qusain Afzal⁵  Javeria Rafique⁵  Mehvish Perveen⁵  Mohammed Salim Akhter⁶ 

[1] College of Science, Jouf University;

[2] College of Science, Taif University;

[3] Faisalabad Institute of Cardiology;

[4] Sakarya University;

[5] University of Agriculture;

[6] University of Bahrain;

关键词: carvedilol;    drug delivery;    density functional theory;    phosphorene;    cvds;   

DOI  :  10.1080/16583655.2021.2021789

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown