Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM
HO Edet, H Louis, TE Gber, PS Idante, TGC Egemonye… - Heliyon, 2023 - cell.com
Toxicity in drug includes target toxicity, immune hypersensitivity and off target toxicity.
Recently, advances in nanotechnology in the areas of drug delivery have help reduce …
Recently, advances in nanotechnology in the areas of drug delivery have help reduce …
High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective
The therapeutic potential of Triazines-based six-membered ring covalent organic framework
(COF) and respective boron doped derivative toward anticancer drug ie, Tegafur (TG) is …
(COF) and respective boron doped derivative toward anticancer drug ie, Tegafur (TG) is …
Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight
In this study, oxygenated triarylmethyl (oxTAM) is investigated by DFT calculations as a drug
carrier framework for Nitrosourea (NU) and Fluorouracil (FU) drugs. Based on the adsorption …
carrier framework for Nitrosourea (NU) and Fluorouracil (FU) drugs. Based on the adsorption …
Theoretical appraisements on the interaction behaviour of amphetamine, ketamine and mercaptopurine drug molecules over C24 fullerene: A combined dispersion …
The present work utilizes the density functional theory (DFT) and the classical molecular
dynamics simulation calculations to evaluate and understand the interaction mechanism …
dynamics simulation calculations to evaluate and understand the interaction mechanism …
A comparative DFT study on prospective application of C24, Si12C12, B12N12, B12P12, Al12N12, and Al12P12 nanoclusters as suitable anode materials for …
E Shakerzadeh, H Mirzavand, Z Mahdavifar - Physica E: Low-dimensional …, 2022 - Elsevier
In the present study, the interaction of both Mg and Mg 2+ species with C 24, Si 12 C 12, B
12 N 12, B 12 P 12, Al 12 N 12, and Al 12 P 12 fullerene-like cage structures are …
12 N 12, B 12 P 12, Al 12 N 12, and Al 12 P 12 fullerene-like cage structures are …
A quantum mechanical prediction of C24 fullerene as a DNA nucleobase biosensor
We aim to study the interaction of different nucleobases (adenine (A), thymine (T), guanine
(G), cytosine (C) and uracil (U)) with the C 24 fullerene (D 6d symmetry) and to get the …
(G), cytosine (C) and uracil (U)) with the C 24 fullerene (D 6d symmetry) and to get the …
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 …
Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study
Putrescine (Put) adsorption on pure B 12 N 12 and Cu-decorated (Cu–B 12 N 12)
nanocages was evaluated using density functional theory (DFT) calculations. Adsorption of …
nanocages was evaluated using density functional theory (DFT) calculations. Adsorption of …
A theoretical approach on the possibility of using α-phographene, g-X3N4 nanosheets, and C19X fullerenes for adsorption and drug delivery of a proteasome inhibitor …
SA Siadati, MA Ebrahimzadeh… - Diamond and Related …, 2024 - Elsevier
Bortezomib is a key agent for treatment of cancer; while, it is a very hazardous bioactive
substance (for healthy tissues). Therefore, delivering this drug to the targeted cancerous …
substance (for healthy tissues). Therefore, delivering this drug to the targeted cancerous …
Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption
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 …
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …