Modeling of pristine, Ir-and Au-decorated C60 fullerenes as sensors for detection of Hydroxyurea and Nitrosourea drugs

GJ Ogunwale, H Louis, TE Gber… - Journal of Environmental …, 2022‏ - Elsevier
Even though Hydroxyurea (HU) and Nitrosourea (NU) are well known drugs efficient for
chemotherapy, the drugs' misuse and/or release of trace levels of un-metabolized drugs into …

Density functional theory (DFT) computation of pristine and metal-doped MC59 (M= Au, Hf, Hg, Ir) fullerenes as nitrosourea drug delivery systems

CG Apebende, GJ Ogunwale, H Louis… - Materials Science in …, 2023‏ - Elsevier
In recent times, C 60 fullerene and its derivatives have drawn increasing attention in
nanomedicine due to their bioavailability and low toxicity. Herein, we investigated the …

Dichlorosilane adsorption on the Al, Ga, and Zn-doped fullerenes

M Sadeghi, A Yousefi Siavoshani, M Bazargani… - Monatshefte für Chemie …, 2022‏ - Springer
Density functional theory calculations are utilized for probing the effect of do** Al, Ga, and
Zn atoms on the sensing performance of a C60 fullerene in detecting the dichlorosilane (DS) …

A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene

İ Muz, F Göktaş, M Kurban - Physica E: Low-dimensional Systems and …, 2022‏ - Elsevier
We have performed to study the possibility of a stable interaction between favipiravir drug
molecule and BN-doped C 60 (CBN) heterofullerene. The structural, electronic, reactivity …

C24 Fullerene and its derivatives as a viable glucose sensor: DFT and TD-DFT studies

NA Tukadiya, SK Jana, B Chakraborty, PK Jha - Surfaces and Interfaces, 2023‏ - Elsevier
The requirement of highly sensitive, selective and responsive sensor for biomolecules
remains a subject of great interest and under the development. We aimed to explore new 0D …

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2, 2-dichlorovinyldimethylphosphate agrochemical based pollutant

MA Akpe, GA Okon, H Louis, I Benjamin, MU Akem… - Scientific Reports, 2023‏ - nature.com
Owing to the fact that the use of 2, 2-dichlorovinyldimethylphosphate (DDVP) as an
agrochemical has become a matter of concern due to its persistence and potential harm to …

Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption

EB Kalika, KP Katin, AI Kochaev, S Kaya, M Elik… - Journal of Molecular …, 2022‏ - Elsevier
We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …

Magnesium oxide nanotube as novel strategies to enhance the anticancer activity of 5-Fluorouracil

K Chen, TH Abdtawfeeq, IK Kadhim, MA Jawad… - Journal of Molecular …, 2023‏ - Elsevier
We evaluated the adsorption process and anti-cancer activity of functionalized magnesium
oxide nanotube (MgONT) adsorbed with 5-Fluorouracil (5-FU) in vacuum and solution …

Investigation of transition metals (Ag, Au, Pd, Pt and Ru)-doped boron nitride nanocarrier for drug delivery process of favipiravir: An intuition from DFT

MA Matin, M Alauddin, MM Islam - Journal of Molecular Liquids, 2024‏ - Elsevier
The scientific community is keenly interested in develo** efficient drug delivery systems
using B 12 N 12, particularly for carrying anti-influenza drugs like Favipiravir (FAV) against …

Unveiling regularities of B12N12-X nanocages as a drug delivery vehicle for the nitrosourea: the influence of periods and groups

Y Zhang, Y Luo, L Tang, E Mingyan, J Hu - Journal of Molecular Liquids, 2024‏ - Elsevier
Cancer treatment has long been a topic of interest and the use of small molecule targeted
drugs has highlighted the potential of nanomaterials as carriers for reducing drug side …