A comparative DFT study of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocages as potent drug delivery systems for allopurinol drug DOI
Mahmoud A. A. Ibrahim, Al‐shimaa S. M. Rady, Peter A. Sidhom

и другие.

Chemical Physics Letters, Год журнала: 2024, Номер 857, С. 141729 - 141729

Опубликована: Ноя. 1, 2024

Язык: Английский

Exploring Tiopronin Adsorption on Pristine and Al/Ga-Doped Boron Nitride Nanoclusters: A DFT Approach for Enhanced Drug Delivery DOI

Ebtesam Khodayar,

Behnaz Abyaz, Morteza Zare

и другие.

Journal of Molecular Graphics and Modelling, Год журнала: 2025, Номер 137, С. 109002 - 109002

Опубликована: Март 4, 2025

Язык: Английский

Процитировано

3
A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers DOI Creative Commons
Mahmoud A. A. Ibrahim, Al‐shimaa S. M. Rady, Peter A. Sidhom

и другие.

ACS Omega, Год журнала: 2024, Номер 9(23), С. 25203 - 25214

Опубликована: Май 30, 2024

Herein, attempts were made to explore the adsorption prospective of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocarriers toward temozolomide (TMZ) anticancer drug. A systematic investigation TMZ over was performed by using quantum chemical density functional theory (DFT). The favorability Be12O12 B12N12 loading investigated through A↔D configurations. Substantial energetic features proposed configurations confirmed negative (Eads) energy values up −30.47 −26.94 kcal/mol for TMZ•••Be12O12 •••B12N12 complexes within configuration A, respectively. As per SAPT results, dominant contribution beyond studied adsorptions found electrostatic forces (Eelst = −100.21 −63.60 TMZ•••B12N12 •••Be12O12 respectively). a result adsorption, changes in molecular orbitals followed alterations global reactivity descriptors observed. Various intermolecular interactions assessed QTAIM analysis. Notably, favorable process also observed under effect water with (Eadssolvent) reaching −28.05 −22.26 drug efficiency further examined analyzing IR Raman spectra. From sustained delivery point view, release pattern from nanocarrier surface recovery time calculations. Additionally, significant role doping heavy atoms (i.e., MgBe11O12 AlB11N12) on compared pure analogs B12N12). obtained data thermodynamic calculations highlighted that doped spontaneous exothermic. emerging findings provide theoretical base future works related applications process, especially

Язык: Английский

Процитировано

6
Beryllium oxide (Be12O12) as a nanocarrier for cisplatin anticancer drug and some of its analogs: A DFT investigation DOI
Mahmoud A. A. Ibrahim,

Aya H.H. Mahmoud,

Al‐shimaa S. M. Rady

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1315, С. 138995 - 138995

Опубликована: Июнь 11, 2024

Язык: Английский

Процитировано

3
DFT investigation of the adsorption and sensing ability of pure, Al and Ca-doped B12N12 nanocages toward thalidomide drug DOI

Gaëlle Jouonang Létché,

Aymard Didier Tamafo Fouégué,

Vincent de Paul Zoua

и другие.

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 185, С. 108980 - 108980

Опубликована: Окт. 5, 2024

Язык: Английский

Процитировано

1
A comparative DFT study of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocages as potent drug delivery systems for allopurinol drug DOI
Mahmoud A. A. Ibrahim, Al‐shimaa S. M. Rady, Peter A. Sidhom

и другие.

Chemical Physics Letters, Год журнала: 2024, Номер 857, С. 141729 - 141729

Опубликована: Ноя. 1, 2024

Язык: Английский

Процитировано

0