DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride …

MR Hossain, MM Hasan, M Nishat, F Ahmed… - Journal of Molecular …, 2021 - Elsevier
The application of nanomaterials as drug delivery vehicles for a vast number of anticancer
drugs to reduce their severe adverse effects by transporting them into the targeted tumour …

Acetylsalicylic acid interaction with Boron nitride nanostructures–A density functional analysis

MCF Bautista, D Cortés-Arriagada… - Journal of Molecular …, 2022 - Elsevier
Density functional theory (DFT) calculations were developed to analyze the interaction,
electronic and structural properties of complexes formed by acetylsalicylic acid (ASA) and …

Investigations of adsorption behavior and anti-cancer activity of curcumin on pure and platinum-functionalized B12N12 nanocages

Y Cao, A Khan, H Mirzaei, SR Khandoozi… - Journal of Molecular …, 2021 - Elsevier
Recently boron nitride (BN) nanoparticles have been considered as good carrier candidates
in drug delivery systems. Herein, the loading of curcumin (CUR) in different possible states …

Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: a comparative DFT study

CA Celaya, LF Hernández-Ayala, FB Zamudio… - Journal of Molecular …, 2021 - Elsevier
Anticancer drug delivery is becoming a central scientific defy since it allows locating drug
release near the tumor cell and circumventing secondary side effects. Based on density …

GaAs quantum dot/TiO2 heterojunction for visible-light photocatalytic hydrogen evolution: promotion of oxygen vacancy

M Niu, K Sui, X Wu, D Cao, C Liu - Advanced Composites and Hybrid …, 2022 - Springer
The development of materials with photocatalytic activity in a visible-light region is of great
significance for solar energy utilization and clean energy production. In this paper, we …

Superalkali X3O (X= Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach

M Sheikhi, S Kaviani, F Azarakhshi… - … and Theoretical Chemistry, 2022 - Elsevier
In the present research, the interaction of chlormethine (CM) anticancer drug through its two
sites (N and Cl) with the X 3 OB 12 N 12 nano-cages (X= Li, Na, K) was investigated using …

Adsorption of celecoxib on B12N12 fullerene: spectroscopic and DFT/TD-DFT study

N Abdolahi, M Aghaei, A Soltani, Z Azmoodeh… - … Acta Part A: Molecular …, 2018 - Elsevier
In this study, we evaluated the effect of the Celecoxib (CXB) adsorption on the electronic and
optical properties of B 12 N 12 fullerene by using density functional theory (DFT) and time …

Adsorption behavior of 5-aminosalicylic acid drug on the B12N12, AlB11N12 and GaB11N12 nanoclusters: A comparative DFT study

H Zhu, C Zhao, Q Cai, X Fu… - Inorganic Chemistry …, 2020 - Elsevier
Recently, drug delivery systems based on nanostructures have become the most proficient
to be studied. Recent studies revealed that the BN nanoclusters can use as drug carriers …

Boron nitride nanoclusters, nanoparticles and nanotubes as a drug carrier for isoniazid anti-tuberculosis drug, computational chemistry approaches

HRA El-Mageed, FM Mustafa… - Journal of Biomolecular …, 2022 - Taylor & Francis
In this work, the ability of B12N12 fullerene-like nanoclusters as a drug carrier for isoniazid
anti-tuberculosis drug has been studied by DFT methods. Binding energies in both gas and …

A comparative theoretical study on the interaction of pure and carbon atom substituted boron nitride fullerenes with ifosfamide drug

A Soltani, E Tazikeh-Lemeski, MB Javan - Journal of Molecular Liquids, 2020 - Elsevier
Anticancer drug delivery is now becoming an important scientific challenge as it allows
localizing drug release near the tumor cell and avoiding secondary side effects. Based on …