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

被引：22

作者：

Rafique, Javeria ^{[1
]}

Afzal, Qaba Qusain ^{[1
]}

Perveen, Mehvish ^{[1
]}

Iqbal, Javed ^{[1
,2
]}

Akhter, Mohammed Salim ^{[3
]}

Nazir, Sidra ^{[4
]}

Al-Buriahi, M. S. ^{[5
]}

Alomairy, Sultan ^{[6
]}

Alrowaili, Z. A. ^{[7
]}

机构：

[1] Univ Agr Faisalabad, Dept Chem, Faisalabad 38000, Pakistan

[2] Univ Agr Faisalabad, Punjab Bioenergy Inst, Faisalabad 38000, Pakistan

[3] Univ Bahrain, Coll Sci, Dept Chem, Zallaq, Bahrain

[4] Faisalabad Inst Cardiol, Faisalabad, Pakistan

[5] Sakarya Univ, Dept Phys, Sakarya, Turkey

[6] Taif Univ, Coll Sci, Dept Phys, At Taif, Saudi Arabia

[7] Jouf Univ, Coll Sci, Dept Phys, Sakaka, Saudi Arabia

来源：

JOURNAL OF TAIBAH UNIVERSITY FOR SCIENCE | 2022年 / 16卷 / 01期

关键词：

Carvedilol; drug delivery; density functional theory; phosphorene; CVDs; DENSITY-FUNCTIONAL THEORY; CHARGE DECOMPOSITION ANALYSIS; ANTICANCER DRUG; ADSORPTION BEHAVIOR; MOLECULAR-STRUCTURE; GRAPHENE OXIDE; GLOBAL BURDEN; BORON-NITRIDE; NBO ANALYSIS; DISEASE;

D O I：

10.1080/16583655.2021.2021789

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

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 NCl 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. [GRAPHICS] .

引用

页码：31 / 46

页数：16