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Activated carbon derived from sugarcane and modified with natural zeolite for efficient adsorption of methylene blue dye: experimentally and theoretically approaches

Scientific reports, 2022-10, Vol.12 (1), p.18031-18, Article 18031

2022

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Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy

Structural chemistry, 2020, Vol.31 (6), p.2391-2412

2020

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Author Correction: Experimentally and theoretically approaches for disperse red 60 dye adsorption on novel quaternary nanocomposites

Scientific reports, 2021-08, Vol.11 (1), p.17034-17034, Article 17034

2021

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Experimentally and theoretically approaches for disperse red 60 dye adsorption on novel quaternary nanocomposites

Scientific reports, 2021-05, Vol.11 (1), p.10000-10000, Article 10000

2021

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Boron nitride nanoclusters, nanoparticles and nanotubes as a drug carrier for isoniazid anti-tuberculosis drug, computational chemistry approaches

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (1), p.226-235

2022

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Effect of External Electric Field on Tetrel Bonding Interactions in (FTF3···FH) Complexes (T = C, Si, Ge, and Sn)

ACS omega, 2021-10, Vol.6 (39), p.25476-25485

2021

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On the Potentiality of X‑T‑X3 Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors

ACS omega, 2021-07, Vol.6 (29), p.19330-19341

2021

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Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (5), p.3386-3399

2022

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Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study

Structural chemistry, 2021, Vol.32 (4), p.1415-1430

2021

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π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study

Structural chemistry, 2022-02, Vol.33 (1), p.9-21

2022

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Removal of Dye by Adsorption on Nitric Acid Treated Sugar Bagasse Wastes, an Experimentally, Theoretically, and Computational Studies

Russian Journal of Physical Chemistry A, 2022-12, Vol.96 (14), p.3232-3243

2022

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Zinc oxide nanoclusters and nanoparticles as a drug carrier for cisplatin and nedaplatin anti-cancer drugs, insights from DFT methods and MC simulation

Molecular physics, 2021-03, Vol.119 (6), p.e1842533

Abd El-Mageed, H.R.

2021

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Adsorption behavior of mercaptopurine and 6-thioguanine drugs on the B12N12, AlB11N12 and GaB11N12 nanoclusters, a comparative DFT study

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (19), p.9464-9483

2022

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Adsorption behavior of mercaptopurine and 6-thioguanine drugs on the B 12 N 12 , AlB 11 N 12 and GaB 11 N 12 nanoclusters, a comparative DFT study

Journal of biomolecular structure & dynamics, 2022-11, Vol.40 (19), p.9464-9483

2022

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DFT study of cyclic glycine-alanine dipeptide binding to gold nanoclusters

Journal of molecular graphics & modelling, 2021-03, Vol.103, p.107823-107823, Article 107823

2021

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First principles study of the optical response of Au8 cluster conjugated with methionine, tryptophan, and tryptophyl‐methionine dipeptide

Journal of physical organic chemistry, 2021-07, Vol.34 (7), p.n/a

2021

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The inhibitory effect of some natural bioactive compounds against SARS-CoV-2 main protease: insights from molecular docking analysis and molecular dynamic simulation

Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering, 2020-09, Vol.55 (11), p.1373-1386

2020

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Density functional theory calculations on the grafting copolymerization of 2-substituted aniline onto chitosan

Polymer bulletin (Berlin, Germany), 2020-12, Vol.77 (12), p.6391-6407

2020

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In silico investigation and potential therapeutic approaches of isoquinoline alkaloids for neurodegenerative diseases: computer-aided drug design perspective

Journal of biomolecular structure & dynamics, 2023, Vol.41 (23), p.14484-14496

2023

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Electronic, mechanical, and thermal properties of zirconium dioxide nanotube interacting with poly lactic-co-glycolic acid and chitosan as potential agents in bone tissue engineering: insights from computational approaches

Journal of biomolecular structure & dynamics, 2024-01, Vol.42 (1), p.231-243

2024

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The ability of gold nanoclusters as a new nanocarrier for D-penicillamine anticancer drug: a computational chemistry study

Structural chemistry, 2020-04, Vol.31 (2), p.781-793

2020

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Identification of potent COVID-19 main protease inhibitors by loading of favipiravir on Mg12O12 and Zn12O12 nanoclusters: an in silico strategy for COVID-19 treatment

Journal of biomolecular structure & dynamics, 2023, Vol.ahead-of-print (ahead-of-print), p.1-13

2023

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Adsorption of Mn+7 ions on chitosan/cellulose composite: experimentally and theoretically approaches

Journal of dispersion science and technology, 2022-08, Vol.43 (10), p.1525-1542

2022

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Experimentally and theoretically approaches for Congo red dye adsorption on novel kaolinite-alga nano-composite

International journal of environmental analytical chemistry, 2023-12, Vol.103 (18), p.7229-7251

2023

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Transition dipole moment change through proton transfer in 2-mercapto-6-phenylpyridine-3-carbonitrile, computational chemistry study

Theoretical chemistry accounts, 2021-08, Vol.140 (8), Article 102

2021

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Activated carbon derived from sugarcane and modified with natural zeolite for efficient adsorption of methylene blue dye: experimentally and theoretically approaches

Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy

Author Correction: Experimentally and theoretically approaches for disperse red 60 dye adsorption on novel quaternary nanocomposites

Experimentally and theoretically approaches for disperse red 60 dye adsorption on novel quaternary nanocomposites

Boron nitride nanoclusters, nanoparticles and nanotubes as a drug carrier for isoniazid anti-tuberculosis drug, computational chemistry approaches

Effect of External Electric Field on Tetrel Bonding Interactions in (FTF3···FH) Complexes (T = C, Si, Ge, and Sn)

On the Potentiality of X‑T‑X3 Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors

Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)

Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study

π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study

Removal of Dye by Adsorption on Nitric Acid Treated Sugar Bagasse Wastes, an Experimentally, Theoretically, and Computational Studies

Zinc oxide nanoclusters and nanoparticles as a drug carrier for cisplatin and nedaplatin anti-cancer drugs, insights from DFT methods and MC simulation

Adsorption behavior of mercaptopurine and 6-thioguanine drugs on the B12N12, AlB11N12 and GaB11N12 nanoclusters, a comparative DFT study

Adsorption behavior of mercaptopurine and 6-thioguanine drugs on the B 12 N 12 , AlB 11 N 12 and GaB 11 N 12 nanoclusters, a comparative DFT study

DFT study of cyclic glycine-alanine dipeptide binding to gold nanoclusters

First principles study of the optical response of Au8 cluster conjugated with methionine, tryptophan, and tryptophyl‐methionine dipeptide

The inhibitory effect of some natural bioactive compounds against SARS-CoV-2 main protease: insights from molecular docking analysis and molecular dynamic simulation

Density functional theory calculations on the grafting copolymerization of 2-substituted aniline onto chitosan

In silico investigation and potential therapeutic approaches of isoquinoline alkaloids for neurodegenerative diseases: computer-aided drug design perspective

Electronic, mechanical, and thermal properties of zirconium dioxide nanotube interacting with poly lactic-co-glycolic acid and chitosan as potential agents in bone tissue engineering: insights from computational approaches

The ability of gold nanoclusters as a new nanocarrier for D-penicillamine anticancer drug: a computational chemistry study

Identification of potent COVID-19 main protease inhibitors by loading of favipiravir on Mg12O12 and Zn12O12 nanoclusters: an in silico strategy for COVID-19 treatment

Adsorption of Mn+7 ions on chitosan/cellulose composite: experimentally and theoretically approaches

Experimentally and theoretically approaches for Congo red dye adsorption on novel kaolinite-alga nano-composite

Transition dipole moment change through proton transfer in 2-mercapto-6-phenylpyridine-3-carbonitrile, computational chemistry study

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