A DFT study on antimonene as a drug delivery vehicle for carmustine, lomustine and nitrosourea anticancer drugs DOI

Swera Khalid,

Areeba Majeed,

N. Bano

и другие.

Molecular Physics, Год журнала: 2024, Номер unknown

Опубликована: Окт. 9, 2024

We used antimonene (Sb) as a delivery vehicle for transporting drugs like Carmustine (CMT), Lomustine (LOMU) and Nitrosourea (NU) in both gaseous liquid states. The Sb nanosheet structure is stable, its potential drug adsorption has been investigated parallel perpendicular directions. configuration most stable with higher energy of −1.18 eV, −0.63 eV −1.14 LOMU, CMT NU respectively. structural parameters, electronic properties, work function chemical reactivity. Only alters the Sb's semiconductor behaviour to metallic shortest recovery time direction. Hirshfield charge analysis revealed that displays electron accepting whereas act donors. decreased LOMU enhances substrate activity, indicating stronger interactions may improve delivery. confirmed drug's effective interaction amino acids without impairing proteins. Furthermore, calculated results predicted minimal acidic environment malignant growth, CM, could start release from surface significantly altering properties. This study illustrates how holds promise an carrier biomedical applications.

Язык: Английский

Evaluation of Sb/Bi heterostrcuturestructure as anode material for Li/Na/K-ion intercalation batteries: A DFT study DOI
Maida Anwar,

M A Q Jehangir Durrani,

Saeed Ahmad Buzdar

и другие.

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115088 - 115088

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0
A DFT study on antimonene as a drug delivery vehicle for carmustine, lomustine and nitrosourea anticancer drugs DOI

Swera Khalid,

Areeba Majeed,

N. Bano

и другие.

Molecular Physics, Год журнала: 2024, Номер unknown

Опубликована: Окт. 9, 2024

We used antimonene (Sb) as a delivery vehicle for transporting drugs like Carmustine (CMT), Lomustine (LOMU) and Nitrosourea (NU) in both gaseous liquid states. The Sb nanosheet structure is stable, its potential drug adsorption has been investigated parallel perpendicular directions. configuration most stable with higher energy of −1.18 eV, −0.63 eV −1.14 LOMU, CMT NU respectively. structural parameters, electronic properties, work function chemical reactivity. Only alters the Sb's semiconductor behaviour to metallic shortest recovery time direction. Hirshfield charge analysis revealed that displays electron accepting whereas act donors. decreased LOMU enhances substrate activity, indicating stronger interactions may improve delivery. confirmed drug's effective interaction amino acids without impairing proteins. Furthermore, calculated results predicted minimal acidic environment malignant growth, CM, could start release from surface significantly altering properties. This study illustrates how holds promise an carrier biomedical applications.

Язык: Английский

Процитировано

2