Functionalized (–HCO,–OH,–NH2) Iridium-doped graphene (Ir@ Gp) nanomaterials for enhanced delivery of Piroxicam: Insights from quantum chemical calculations
Delivery of piroxicam into the body has been associated with various health complications,
such as gastrointestinal problems, cardiovascular problems, renal problems, injection site …
such as gastrointestinal problems, cardiovascular problems, renal problems, injection site …
C24 Fullerene and its derivatives as a viable glucose sensor: DFT and TD-DFT studies
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 …
remains a subject of great interest and under the development. We aimed to explore new 0D …
Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug
EU Ejiofor, JE Ishebe, I Benjamin, GA Okon, TE Gber… - Heliyon, 2023 - cell.com
In recent years, scientists have been actively exploring and expanding biosensor
technologies and materials to meet the growing societal demands in healthcare and other …
technologies and materials to meet the growing societal demands in healthcare and other …
DFT investigation on the application of pure and doped X12N12 (X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide
BL Ndjopme Wandji… - Royal Society …, 2022 - royalsocietypublishing.org
The sensitivity of pure and doped X12N12 (X= B and Al) fullerene-like nano-cages (FLNs)
toward the anti-cancer drug temozolomide (TMZ) is probed herein at DFT/M06-2X-D3/6 …
toward the anti-cancer drug temozolomide (TMZ) is probed herein at DFT/M06-2X-D3/6 …
In silico study of B3O3 nanosheet as a disposable platform for sensing and delivery of carmustine anticancer drug
R Rahimi, M Solimannejad - Journal of Drug Delivery Science and …, 2023 - Elsevier
In the present study, the targeted drug-carrying and detecting properties of the carmustine
anticancer drug by pure B 3 O 3 sheet have been explored with the help of periodic density …
anticancer drug by pure B 3 O 3 sheet have been explored with the help of periodic density …
Cefalexin adsorption on the surface of pristine and Al-doped boron nitride nanocages (B12N12 and AlB11N12): A theoretical study
MRJ Sarvestani, SA Vahed, R Ahmadi - South African Journal of …, 2024 - journals.co.za
In this study, the capability of pristine and Al-doped BN nanocages (B12N12 and AlB11N12)
as sensor and adsorbent for the detection and removal of cefalexin antibiotic as an …
as sensor and adsorbent for the detection and removal of cefalexin antibiotic as an …
Covalent triazine-based monolayer with dual application in sensing and delivery of mercaptopurine anticancer drug: a periodic DFT study
R Rahimi, M Solimannejad - Molecular Physics, 2023 - Taylor & Francis
The mercaptopurine (MP) molecule's interaction with the pristine covalent triazine-based
framework (CTF) was evaluated in the gas and the water medium. The S1 structure is the …
framework (CTF) was evaluated in the gas and the water medium. The S1 structure is the …
Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation
V de Paul Zoua, ADT Fouegue, MO Bouba… - Computational and …, 2023 - Elsevier
Density functional theory (DFT) methods were employed to investigate the ability of pure and
boron-doped C 24 fullerene-like nanocages to adsorb juglone (Jug) in gas phase, pentyl …
boron-doped C 24 fullerene-like nanocages to adsorb juglone (Jug) in gas phase, pentyl …
Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study
HS Sayiner, F Kandemirli, SS Dalgic… - Journal of Molecular …, 2022 - Springer
The interaction between drugs and single-walled carbon nanotubes is proving to be of
fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the …
fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the …
DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B 12N 12 nanocluster
E Balali, S Sandi, M Sheikhi, S Shahab… - Main Group …, 2022 - content.iospress.com
The adsorption of the Zejula drug on the surface of B12N12 nanocluster has studied using
DFT and TD-DFT. The quantum calculations have performed at the M062X/6–311++ G (d, p) …
DFT and TD-DFT. The quantum calculations have performed at the M062X/6–311++ G (d, p) …