Formaldehyde chemical sensor based on the Pt- and Pd-decorated GaN nanotubes DOI
Néstor Ulloa, Anupam Yadav,

Rasha Ali Abdalhuseen

et al.

Computational and Theoretical Chemistry, Journal Year: 2023, Volume and Issue: 1230, P. 114388 - 114388

Published: Nov. 8, 2023

Language: Английский

Phosgene oxime detection by Ag-decorated and Ag-doped aluminum nitride nanotubes: Density functional theory studies DOI
Mohamed J. Saadh, Saade Abdalkareem Jasim,

Mohammed Khaleel Jameel

et al.

Solid State Communications, Journal Year: 2024, Volume and Issue: 380, P. 115431 - 115431

Published: Jan. 6, 2024

Language: Английский

Citations

3
Inhibitory effects of menthol, B12N12, B16N16, Al12N12, Al16N16, and their complexes on tumor necrosis factor-alpha (TNF-α) and their potential anti-inflammatory activity: A study using DFT and molecular docking DOI
Mohamed J. Saadh, Saade Abdalkareem Jasim, Daniela Tatiana Castañeda Ortiz

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 162, P. 112187 - 112187

Published: Feb. 10, 2024

Language: Английский

Citations

2
Interaction of procarbazine drug and solvent effects on pristine and embedded-zinc oxide nanotube as a drug delivery vehicle: A DFT investigation DOI
Mohamed J. Saadh, Riyadh Abdulkareem, Omer Qutaiba B. Allela

et al.

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: 676, P. 415658 - 415658

Published: Jan. 1, 2024

Language: Английский

Citations

1
A DFT study for the detection of CH2O gas by using ZnONTs DOI Creative Commons
Saade Abdalkareem Jasim,

Maha M. Obaid,

Ghadir Kamil Ghadir

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100490 - 100490

Published: Jan. 21, 2024

In the past few decades, removal of organic solvents from different substances, especially through use nanostructured materials, has been crucial in various industries, including improvement innovative and adaptable nano adsorbents. Computational approaches are widely recognized as powerful tools for searching molecular systems at atomic level investigating characteristics their interactions. This study utilized dispersion-corrected DFT approach to gain a detailed comprehension how CH2O molecules interact with both Pd-doped pristine ZnO nanotubes (ZnONTs) during adsorption process. The aim was achieve comprehensive behavior. To accomplish this, an extensive examination active sites optimized geometrical interacting conducted. assess capacity Pd-ZnO nanotube CH2O, binding species have assessed. evaluation included analyzing interaction energy (Eint), charge transfer, electronic properties, ELF analysis. Moreover, Pd-doping greatly enhances strength ZnONTs, thereby imparting them superior capability adsorption. significant by sensor under consideration raises prospect utilizing these highly effective materials detection, which is matter great interest. results our provide foundation designing energy-efficient nanosensors that can serve cost-effective solutions detecting contaminants wastewater.

Language: Английский

Citations

1
DFT study on the Ciclopirox anticancer drug interaction with AlN nanostructures: analysed by AIM, UV-Vis and Marcus theory of electron-transfer DOI
Mohamed J. Saadh,

Tatiana Elizabeth Sánchez Herrera,

Aya Mohammed Dhiaa

et al.

Molecular Physics, Journal Year: 2024, Volume and Issue: 122(17)

Published: Feb. 7, 2024

This study's main focus was on the process by which Ciclopirox adhered to AlN nanostructures, Calculations using density functional theory were done reach this goal. The calculations encompassed assessment of Ciclopirox's adsorption energy, evaluation energy band gap, analysis variations in examination charge transfers, and characterisation types interactions that arise from onto nanostructures. We carried out an investigation AIM method explore deeper into binding properties between studied nanostructures Ciclopirox. Our discoveries provide light Ciclopirox/AlN nanosheet interaction's electrostatic characteristics. Moreover, presence led augmentation electrical conductivity intriguing outcome suggests potential application these nanomaterials as chemical sensors, capable generating electronic signal upon detection chemically modified amino acid. observed sensitivity sequence indicated exhibited highest sensitivity, followed nanotube nanocluster. In conclusion, our study provides compelling evidence supporting excellent choice for compared other

Language: Английский

Citations

1
Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling DOI
Bhavana R. Shivankar, Vishwambhar Vishnu Bhandare, Krati Joshi

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 16

Published: May 3, 2024

In a step towards understanding the structure–property relationship among Synthetic Cathinones (SCs), combined methodology based on Density Functional Theory (DFT), Administration, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions, docking molecular dynamics simulations have been applied to correlate physicochemical descriptors of various SCs their biological activity. The results from DFT studies well with each other explaining activity trends studied SCs. Quantum mechanical viz. polarizability, electron affinity, ionization potential, chemical hardness, electronegativity, electrostatic ion interaction unravel distinguishingly reactive nature Group D (pyrrolidine substituted) E (methylenedioxy pyrrolidine compounds. According ADMET analysis, molecules higher probability permeating through blood–brain barrier. Molecular indicate that Phe76, Ala77, Asp79, Val152, Tyr156, Phe320, Phe326 constitute binding pocket residues hDAT in which most active ligands MDPV, MDPBP, MDPPP are bound. Finally, validate derived quantum results, Dynamics (MD) performed homology-modelled (human dopamine transporter). MD simulation revealed majority remain stable within protein's sites via non-bonded interactions after 100 ns long simulations. findings DFT, docking, complement suggesting pyrrolidine-substituted (Group E), specifically, MPBP PVN proven potent along validating experimental observations.

Language: Английский

Citations

1
A theoretical study on the pure and Mn-doped graphyne as a propylthiouracil drug delivery system DOI

Byron Stalin Rojas Oviedo,

Uday Abdul‐Reda Hussein,

Abdulrahman T. Ahmed

et al.

Bulletin of Materials Science, Journal Year: 2024, Volume and Issue: 47(3)

Published: Aug. 14, 2024

Language: Английский

Citations

1
A theoretical study on the application of zinc oxide nanotube for selective detection of BF3 and BCl3 DOI
Vanessa Valverde, Saade Abdalkareem Jasim,

Ahmed Elawady

et al.

Physica B Condensed Matter, Journal Year: 2023, Volume and Issue: 674, P. 415581 - 415581

Published: Dec. 9, 2023

Language: Английский

Citations

3
Adsorption behavior of Rh-doped graphdiyne monolayer towards various gases: A quantum mechanical analysis DOI
Mohamed J. Saadh, Abdelmajeed Adam Lagum, Yathrib Ajaj

et al.

Inorganic Chemistry Communications, Journal Year: 2023, Volume and Issue: 160, P. 111928 - 111928

Published: Dec. 16, 2023

Language: Английский

Citations

3
A DFT study the role of pristine and metal doped of g-CN nanosheet for drug delivery system DOI
Mohamed J. Saadh, Saade Abdalkareem Jasim, Shahad Mohammed Dhiaa

et al.

Computational and Theoretical Chemistry, Journal Year: 2023, Volume and Issue: 1232, P. 114448 - 114448

Published: Dec. 24, 2023

Language: Английский

Citations

3