Unlocking the potential of ovalene: A dual-purpose sensor and drug enhancer

Z Ullah, HJ Kim, YS Mary, N Belboukhari… - Journal of Molecular …, 2023 - Elsevier
Abstract Utilizing the Density Functional Theory (DFT) and Time-dependent Density
Functional Theory (TD-DFT) with B3LYP-D3 and cam-B3LYP-D3 and 6-311G++ (d, p) basis …

The computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM …

MM Hasan, AC Das, MR Hossain… - Journal of …, 2022 - Taylor & Francis
Favipiravir (FPV) is an antiviral drug used for the cure of Influenza virus, Ebola virus, Lassa
virus etc. because it has excellent preventing ability of entry/exit of the virus into/from the …

DFT computational study towards investigating psychotropic drugs, promazine and trifluoperazine adsorption on graphene, fullerene and carbon cyclic ring …

AH Almuqrin, JS Al-Otaibi, YS Mary, YS Mary - Spectrochimica Acta Part A …, 2021 - Elsevier
Detection and qualification process related to impurities assume importance in
pharmacological drug development programmes and the present article gives the structural …

On the use of graphene nanosheets for drug delivery: A case study of cisplatin and some of its analogs

MAA Ibrahim, MHA Hamad, AHM Mahmoud… - Pharmaceutics, 2023 - mdpi.com
Graphene (GN) nanosheets have been widely exploited in biomedical applications as
potential nanocarriers for various drugs due to their distinct physical and chemical …

Comprehensive theoretical prediction of the stability and electronic properties of hydroxyurea and carmustine drugs on pristine and Chitosan-functionalized graphitic …

M Kamel, M Mohammadi, K Mohammadifard… - Vacuum, 2023 - Elsevier
In this survey, the effectiveness of the carbon nitride in the form of graphitic structure (CN) as
a drug delivery system for hydroxyurea (HU) and carmustine (BCN) anticancer drugs was …

A DFT study of eugenol adsorption onto pure and Si-doped Al12N12 and B12N12 fullerene-like nanocages

V de Paul Zoua, FK Bine, IF Pagoré… - Computational and …, 2024 - Elsevier
Density functional theory (DFT) methods have been employed in this work to study the
adsorption behavior of eugenol (Eug) on the external surface of pure and Si-doped Al 12 N …

To understand the miglitol adsorption behavior on BC3, BN, and GNS nanosheets using DFT and QTAIM analysis for drug delivery applications

SA Bithe, M Hasan, AA Oishi, P Dhali, D Roy - Physica Scripta, 2023 - iopscience.iop.org
Utilizing nanomaterials in the drug delivery system has a potential impact on administering a
drug to a patient's body, and that helps to reduce the severe adverse effect by carrying them …

DFT study of Ni-doped graphene nanosheet as a drug carrier for multiple sclerosis drugs

N Dastani, A Arab, H Raissi - Computational and Theoretical Chemistry, 2021 - Elsevier
Abstract The adsorption of Ampyra, Cladribine, and Cyclophosphamide multiple sclerosis
drugs on the surface of Ni-doped graphene nanosheet was investigated using DFT …

DFT and molecular docking studies of self-assembly of sulfone analogues and graphene

JS Al-Otaibi, AH Almuqrin, YS Mary, YS Mary… - Journal of Molecular …, 2020 - Springer
Detection and qualification process related to impurities assume importance in
pharmacological drug development programs, and the present article gives the structural …

Exploring the photocatalytic efficacy of carbonaceous materials in drug degradation: a contemporary review

V Saraswat, P Singh - Chemical Papers, 2024 - Springer
Drugs/medicines are used for the recognition, prevention, and treatment of a disease. Due to
various kind of infections, diseases and unwellness, the use of drugs/medicines has been …