[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 …

Probing the influence of defects and Si-do** in graphene sheet as an efficacious carrier for drug delivery system in gas and aqua phases-Combined DFT and …

D Arumugam, M Subramani, R Durai… - Journal of Physics and …, 2023 - Elsevier
In this study, for the bioavailability and distribution of the drug on the tumor cells we have
chosen targeted drug delivery system and for the delivery system, pristine, defected, and …

Atomic insights into the fluorinated pristine and defected graphene sheets for inducing the electronic and magnetic properties with the aid of scandium metal …

D Subramani, M Subramani, A Muralidharan… - Journal of Magnetism …, 2023 - Elsevier
To scrutinize the electronic and magnetic properties of fluorinated pristine, stone wales, di-
vacancy, and two stone wales defected graphene sheets by scandium (Sc) metal …

[HTML][HTML] Deciphering the adsorption and sensing performance of Al24N24 and B24N24 nanoclusters as a drug delivery system for nitrosourea anticancer drug: A DFT …

HA Rizwan, MU Khan, A Anwar, MU Khan… - Surfaces and …, 2024 - Elsevier
Nanomaterials for drug detection are crucial in pharmaceutical research, especially in
cancer therapy applications like nitrosourea. The purpose of this work was to examine the …

Computational evaluation on molecular stability and binding affinity of methyldopa against Lysine-specific demethylase 4D Enzyme through quantum chemical …

T Chaudhary, T Karthick, MK Chaudhary… - Journal of Molecular …, 2023 - Elsevier
For the complete characterization of the molecule, quantum chemical calculations utilizing
density functional theory (DFT) were performed at the B3LYP/6–311++ G (d, p) level of …

Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory

X Tu, H Xu, C Li, X Liu, G Fan, W Sun - Computational and Theoretical …, 2021 - Elsevier
Drug delivery properties of boron nitride (BN) nanomaterials as anticancer drug carriers
were investigated based on density functional theory (DFT). The binding energy, solubility …

Prospects of microbial-engineering for the production of graphene and its derivatives: Application to design nanosystms for cancer theranostics

R Singh, K Alshaghdali, A Saeed, MA Kausar… - Seminars in Cancer …, 2022 - Elsevier
Cancer is known as one of the leading causes of morbidity and fatality, currently faced by
our society. The prevalence of cancer related dieses is rapidly increasing around the world …

Adsorption, stability and evolution path of benzene on graphene surface: Size and edge effects

X Zhang, J Guo - Applied Surface Science, 2022 - Elsevier
Compared with other drug carriers, graphene materials attract more attention due to their
large specific surface area, strong targeting and controlled release. Graphene adsorbs …

A DFT study of sulforaphane adsorbed on M12O12 (M= Be, Mg and Ca) nanocages

SQ Wu, L Li, QQ Liang, HX Gao, TY Tang… - Materials Today …, 2024 - Elsevier
To find an effective drug delivery system, the adsorption properties of sulforaphane (SF)
drug on M12O12 (M= Be, Mg and Ca) nanocages were studied by using density functional …

Effect of external electric field on the electronic and magnetic properties of doped silicon carbide nanotubes: DFT

K Al-Khaza'leh, JA Talla, MA Salem - Applied Physics A, 2023 - Springer
In this study, we investigate the effect of a bidirectional external electric field on doped
silicon carbide nanotubes. We doped the nanotubes with different transition metals such as …