Density functional theory analyses of pyrazinamide adsorption by the assistance of iron-decorated metallofullerenes for assessing the drug delivery insights DOI
Mohamed J. Saadh, Chou‐Yi Hsu,

Raad Shaker

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: 585, P. 112374 - 112374

Published: July 2, 2024

Language: Английский

A novel pentagonal BCN monolayer for sensing and drug delivery of nitrosourea and hydroxyurea anticancer drugs: A DFT outlook DOI

Rezvan Rahimi,

Mohammad Solimannejad

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 173, P. 108109 - 108109

Published: Jan. 8, 2024

Language: Английский

Citations

14
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
In-depth study on the influence of copper oxidation state on the adsorption of azole corrosion inhibitors: experimental, theoretical calculation, and mechanism analysis DOI

Renhao Liu,

Nannan Zhang, Baimei Tan

et al.

Applied Surface Science, Journal Year: 2025, Volume and Issue: 703, P. 163427 - 163427

Published: May 3, 2025

Language: Английский

Citations

0
Density functional theory assessments of an iron-doped graphene platform towards the hydrea anticancer drug delivery DOI
Mohamed J. Saadh, M. Mirzaei, Shahad Mohammed Dhiaa

et al.

Diamond and Related Materials, Journal Year: 2023, Volume and Issue: 141, P. 110683 - 110683

Published: Nov. 30, 2023

Language: Английский

Citations

7
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
Understanding the adsorption performance of hetero-nanocages (C12–B6N6, C12–Al6N6, and B6N6–Al6N6) towards hydroxyurea anticancer drug: a comprehensive study using DFT DOI Creative Commons

Mithila Roy Swarna,

Mehedi Hasan Opi,

Tanvir Ahmed

et al.

Nanoscale Advances, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Cancer is a paramount health challenge to global health, which forms tumors that can invade nearby tissues and spread neighboring cells. Recently, nanotechnology has been used control the growth of cancer, in anticancer drugs are delivered cancerous cells

Language: Английский

Citations

1
Computational assessments of sumanene-hydroxyurea conjugations for proposing a novel drug design and delivery platform DOI Creative Commons
Mohamed J. Saadh, M. Mirzaei,

Hanan Hassan Ahmed

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100365 - 100365

Published: Nov. 3, 2023

Sumanene-hydroxyurea (SUM-HYD) conjugations were assessed based on the density functional theory (DFT) computational assessments for proposing a novel drug design and delivery platform. The structural geometry optimizations electronic molecular orbital features evaluations done to assess investigated systems. results indicated existence of semi-cup-like structure SUM counterpart, in which in-side out-side surface participated interactions with HYD counterpart yield SHi SHo complexes SUM-HYD conjugation. analyzed models involving finally obtained configurations revealed better suitability conjugation comparison Additionally, lower hardness even singular substance. Furthermore, recognizable by sensing functions towards Assessing impacts water ethanol media Gibbs free energy stability both priority medium. As result, stabilized their benefits formations such conjugated systems approaching

Language: Английский

Citations

2
A facile platform of kidney failure detection through the creatinine biomarker adsorption by a zinc-doped nanocone along with computational assessments DOI
Mohamed J. Saadh, Chou‐Yi Hsu, Sanaa Fathy Mahmud

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1235, P. 114553 - 114553

Published: March 11, 2024

Language: Английский

Citations

0
Unveiling the effects of azimuthal angle and superimposed magnetic bias fields on the nonlinear magnetization dynamics of superparamagnetic nanoparticles DOI

Bachir Ouari,

Najeh Rekik, Saed Salman

et al.

The European Physical Journal Plus, Journal Year: 2024, Volume and Issue: 139(3)

Published: March 16, 2024

Language: Английский

Citations

0
Density functional theory analyses of pyrazinamide adsorption by the assistance of iron-decorated metallofullerenes for assessing the drug delivery insights DOI
Mohamed J. Saadh, Chou‐Yi Hsu,

Raad Shaker

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: 585, P. 112374 - 112374

Published: July 2, 2024

Language: Английский

Citations

0