Exploration of the hydrea anticancer and a silicon carbide graphene-flake interacting complexes using density functional theory calculations DOI

Nasim Faridi Sani,

Mohammad Yousefi

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1237, P. 114634 - 114634

Published: May 8, 2024

Language: Английский

Metal-doped fullerenes as promising drug carriers of hydroxycarbamide anticancer: Insights from density functional theory DOI Creative Commons
Mounir M. Salem‐Bekhit,

Samirah Al Zahrani,

Nasser Ali Alhabib

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100347 - 100347

Published: Oct. 17, 2023

Assessing an idea of metal-doped fullerenes (MF) as promising drug carriers hydroxycarbamide (Hyd) anticancer was done in this work by performing density functional theory (DFT) calculations. A model carbon fullerene doped each iron (Fe), nickel (Ni), and zinc (Zn) transition metal atoms to provide enhanced FeF, NiF, ZnF for working towards the Hyd regarding delivery issues. The were optimized their evaluated features indicated a possibility occurrence MF → Hyd@MF mechanism through involving O…M H…C interactions from side side. longest recovery time duration supposed be found Hyd@ZnF complex because largest strength highest conductance rate variation Hyd@NiF smallest energy gap. However, all models reasonable level formations electronic variations monitored approaching sensing or detecting function. In regard, suitable issues formation interacting Hyd@FeF, Hyd@NiF, complexes meaningful levels structural features.

Language: Английский

Citations

14
Nanostructures of boron nitride: A promising nanocarrier for anti-cancer drug delivery DOI
Saade Abdalkareem Jasim, Mohammed S. Al-lami,

Ameer Ali Abd J.

et al.

Micro and Nanostructures, Journal Year: 2023, Volume and Issue: 185, P. 207708 - 207708

Published: Nov. 7, 2023

Language: Английский

Citations

14
Assessing the metronidazole adsorption by an iron-enhanced nanocone along with DFT calculations regarding the conjugated system formations for developing the drug delivery platforms DOI
Chou‐Yi Hsu, Mohamed J. Saadh, Ahmed Faisal

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 165, P. 112496 - 112496

Published: May 3, 2024

Language: Английский

Citations

5
Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study DOI Creative Commons
Al‐shimaa S. M. Rady, Nayra A. M. Moussa, Lamiaa A. Mohamed

et al.

Heliyon, Journal Year: 2023, Volume and Issue: 9(8), P. e18690 - e18690

Published: July 26, 2023

Adsorption amplitude of the aluminum phosphide (Al12P12) nanocage toward 2-Mercaptopyridine (MCP) drug was herein monitored based on density functional theory (DFT) calculations. The adsorption process through MCP⋅⋅⋅Al12P12 complex in various configurations elucidated by means (Eads) energies. According to energetic affirmations, Al12P12 demonstrated potential versatility adsorbing MCP within investigated and exhibited significant negative energies up -27.71 kcal/mol. Upon results SAPT analysis, electrostatic forces showed highest contributions overall with values -74.36 Concurrently, variations molecular orbitals distribution along alterations energy gap (Egap) Fermi level (EFL) studied were denoted after drug. favorable impact water solvent complexes unveiled confirmed solvation (ΔEsolv) -17.75 thermodynamic parameters, spontaneous exothermic natures considered proclaimed ΔG ΔH parameters. Significant changes IR Raman peaks, appearance new noticed, confirming occurrence targeted process. Furthermore, features Al12N12 compared analog. obtained higher preferability than candidate towards without structural distortion.

Language: Английский

Citations

12
Explorations of structural and electronic features of an enhanced iron-doped boron nitride nanocage for adsorbing/sensing functions of the hydroxyurea anticancer drug delivery under density functional theory calculations DOI
Mohamed J. Saadh, M. Mirzaei, Barno Abdullaeva

et al.

Physica B Condensed Matter, Journal Year: 2023, Volume and Issue: 671, P. 415445 - 415445

Published: Oct. 21, 2023

Language: Английский

Citations

10
Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug DOI
Mohamed J. Saadh, Kun Harismah,

M.C. Ruiz-Balvin

et al.

Computational and Theoretical Chemistry, Journal Year: 2023, Volume and Issue: 1224, P. 114125 - 114125

Published: April 13, 2023

Language: Английский

Citations

6
Ni-modified boron nitride nanocones as nonlinear optical active drug carriers, a DFT study DOI
Maryam Souri

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(7)

Published: May 25, 2024

Language: Английский

Citations

2
Assessing BeO, MgO, and CaO nanocages for a facile detection of hazardous phosgene oxime along with DFT calculations DOI Open Access
Mohamed J. Saadh, M. Mirzaei, Sherzod Abdullaev

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2023, Volume and Issue: 679, P. 132526 - 132526

Published: Oct. 6, 2023

Language: Английский

Citations

5
Feasibility of nitride-based nanocages for the targeted delivery of ifosfamide: a DFT exploration DOI
Aoly Ur Rahman, D. M. Saaduzzaman, Syed Mahedi Hasan

et al.

New Journal of Chemistry, Journal Year: 2024, Volume and Issue: 48(35), P. 15599 - 15609

Published: Jan. 1, 2024

Schematic diagram of prospective targeted drug delivery approach for ifosfamide using nitride-based nanocage.

Language: Английский

Citations

1
Employing metal-doped carbon nanocones for the drug delivery of purinethol anticancer: Insights from DFT calculations DOI

Noushin Osouleddini,

Maziar Noei,

Negin Rahimianshahreza

et al.

Diamond and Related Materials, Journal Year: 2022, Volume and Issue: 132, P. 109641 - 109641

Published: Dec. 23, 2022

Language: Английский

Citations

4