Computational insight into the bioapplication of 2D materials: A review

Y Qian, H Yang - Nano Today, 2023 - Elsevier
With the booming development of two-dimensional (2D) materials, their potential for optical,
electrical, chemical, and biomedical applications is highly anticipated. Advances in the …

Progress in multifunctional properties of phosphorene polymeric nanocomposites: A review

CI Idumah, FU Iwuchukwu, JE Ogbu - Inorganic Chemistry Communications, 2023 - Elsevier
In recent decades, 2-D nanomaterials (NMs) have forged the future of nanotechnological
advancements in polymer nanocomposites and applications. Graphene (GN) has exhibited …

[HTML][HTML] Utility of (MgO) 12 nanocage as a chemical sensor for recognition of amphetamine drug: a computational inspection

CY Hsu, AH Jabbar, AH Shather, AS Alkhayyat… - Chemical Physics …, 2023 - Elsevier
DFT calculations on sensor-drug interactions are necessary for understanding binding
mechanisms, predicting sensor performance, evaluating stability and reactivity, and rational …

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 …

[HTML][HTML] Computer-aided nanodrug discovery: recent progress and future prospects

JJ Zheng, QZ Li, Z Wang, X Wang, Y Zhao… - Chemical Society …, 2024 - pubs.rsc.org
Nanodrugs, which utilise nanomaterials in disease prevention and therapy, have attracted
considerable interest since their initial conceptualisation in the 1990s. Substantial efforts …

Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study

ASM Rady, NAM Moussa, LA Mohamed, PA Sidhom… - Heliyon, 2023 - cell.com
Adsorption amplitude of the aluminum phosphide (Al 12 P 12) nanocage toward the 2-
Mercaptopyridine (MCP) drug was herein monitored based on density functional theory …

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 …

Research on the inhibitory properties and mechanism of carboxymethyl cellulose-modified sulfur quantum dots towards calcium sulfate and calcium carbonate

H Xia, K Jiang, X Chen, Z Chen, R Yang, X Yin… - International Journal of …, 2024 - Elsevier
An eco-friendly antimicrobial sulfur quantum dot scale inhibitor (CMC-SQDs) synthesized
using carboxymethyl cellulose (CMC) showed strong inhibition of calcium sulfate (CaSO 4) …

Fullerene carbon nanostructures for the delivery of phenelzine derivatives as new drugs to inhibit monoamine oxidase enzyme: Molecular docking interactions and …

M Nouraliei, H Javadian, K Mehdizadeh… - Colloids and Surfaces A …, 2023 - Elsevier
In this study, a molecular docking technique was used to investigate the interactions of
phenelzine (P) and its derivatives, namely N-Nitrosobenzylmethylamine (P4) and [2-(4 …

Interaction between drug molecule and inverse spinel surfaces in aqueous solution: Insights from DFT and DMC simulation

M Khnifira, W Boumya, J Attarki, A Soufi… - Computational and …, 2023 - Elsevier
Abstract In this work, Hartree-Fock (HF), Density function theory (DFT) and dynamical Monte
Carlo (DMC) simulations were executed to give information about the adsorption …