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QSAR, ADMET, molecular docking, and dynamics studies of 1,2,4-triazine-3(2H)-one derivatives as tubulin inhibitors for breast cancer therapy

Scientific reports, 2024-07, Vol.14 (1), p.16418-16, Article 16418

2024

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Experimental and Theoretical Tests on the Corrosion Protection of Mild Steel in Hydrochloric Acid Environment by the Use of Pyrazole Derivative

Materials, 2023-01, Vol.16 (2), p.678

2023

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Performance of triazole derivatives as potential corrosion in-hibitors for mild steel in a strong phosphoric acid medium: Combining experimental and computational (DFT, MDs & QSAR) approaches

Journal of molecular structure, 2022-05, Vol.1256, p.132515, Article 132515

2022

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Anti-corrosive properties of two new green heterocyclic azole derivatives on C38 steel in 1 M (HCl) medium, experimental and theoretical study

Results in Chemistry, 2023-01, Vol.5, p.100641, Article 100641

2023

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Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2

Journal of molecular structure, 2021-11, Vol.1243, p.130705-130705, Article 130705

2021

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In silico design of novel CDK2 inhibitors through QSAR, ADMET, molecular docking and molecular dynamics simulation studies

Journal of biomolecular structure & dynamics, 2023, Vol.41 (23), p.13646-13662

2023

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Multi-combined QSAR, molecular docking, molecular dynamics simulation, and ADMET of Flavonoid derivatives as potent cholinesterase inhibitors

Journal of biomolecular structure & dynamics, 2024-08, Vol.42 (12), p.6027-6041

2024

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MEDT study of the 1,3-DC reaction of diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with protease (Mpro) of nCoV-2

Journal of molecular graphics & modelling, 2021-01, Vol.102, p.107763-107763, Article 107763

2021

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Adsorption and Corrosion Inhibition Effect of 2-Mercaptobenzimidazole (Surfactant) on a Carbon Steel Surface in an Acidic Medium: Experimental and Monte Carlo Simulations

Portugaliae Electrochimica Acta, 2018-03, Vol.36 (3), p.197-212

2018

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1-Octyl-2-(octylthio)-1H-benzimidazole as a New and Effective Corrosion Inhibitor for Carbon Steel in 1 M HCl

Portugaliae Electrochimica Acta, 2019, Vol.37 (3), p.131-145

2019

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Molecular electronic atomic level simulations of the kinetics of reaction mechanisms between trichlorobromomethane and triethyl-phosphite

Physics and chemistry of liquids, 2021-11, Vol.59 (6), p.907-917

2021

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Theoretical survey of Diels-Alder between acrylic acid and isoprene catalyzed by the titanium tetrachloride and titanium tertafluoride

Journal of molecular structure, 2022-12, Vol.1269, p.133630, Article 133630

2022

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Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface

Applied surface science, 2019-10, Vol.491, p.707-722

2019

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Coupling of experimental and theoretical studies to apprehend the action of benzodiazepine derivative as a corrosion inhibitor of carbon steel in 1M HCl

Journal of molecular structure, 2023-06, Vol.1281, p.135139, Article 135139

2023

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Pyridazinium-based ionic liquids as novel and green corrosion inhibitors of carbon steel in acid medium: Electrochemical and molecular dynamics simulation studies

Journal of molecular liquids, 2018-01, Vol.249, p.997-1008

2018

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Corrosion inhibition performance of 4-(prop-2-ynyl)- [1,4]-benzothiazin-3-one against mild steel in 1 M HCl solution: Experimental and theoretical studies

International journal of hydrogen energy, 2021-07, Vol.46 (51), p.25800-25818

2021

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Nitro substituent effect on the electronic behavior and inhibitory performance of two quinoxaline derivatives in relation to the corrosion of mild steel in 1M HCl

Journal of molecular liquids, 2020-08, Vol.312, p.113367, Article 113367

2020

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Computational study of the interaction between azo dye (RR141) and Hematite α-Fe2O3(111) Surface: Density Functional Theory and Molecular Dynamics Simulation

Computational and theoretical chemistry, 2023-12, Vol.1230, p.114355, Article 114355

2023

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Piperine derivatives as green corrosion inhibitors on iron surface; DFT, Monte Carlo dynamics study and complexation modes

Journal of molecular liquids, 2018-07, Vol.261, p.62-75

2018

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Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of a new Strontium Polyphosphate Form α-SrPO32

Journal of solid state chemistry, 2024-01, Vol.329, Article 124306

2024

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Electrochemical, thermodynamic and computational investigation of the use of an expired drug as a sustainable corrosion inhibitor for copper in 0.5 M H2SO4

Materials chemistry and physics, 2024-09, Vol.323, p.129642, Article 129642

2024

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Understanding the adsorption of newly Benzylidene-aniline derivatives as a corrosion inhibitor for carbon steel in hydrochloric acid solution: Experimental, DFT and molecular dynamic simulation studies

Arabian journal of chemistry, 2020-01, Vol.13 (1), p.1499-1519

2020

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Detailed experimental performance of two new pyrimidine-pyrazole derivatives as corrosion inhibitors for mild steel in HCl media combined with DFT/MDs simulations of bond breaking upon adsorption

Colloids and surfaces. A, Physicochemical and engineering aspects, 2024-01, Vol.680, p.132649, Article 132649

2024

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Correlation between corrosion inhibition efficiency in sulfuric acid medium and the molecular structures of two newly eco-friendly pyrazole derivatives on iron oxide surface

Journal of molecular liquids, 2021-06, Vol.331, p.115656, Article 115656

2021

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Novel synthetized benzodiazepine as efficient corrosion inhibitor for copper in 3.5% NaCl solution

Materials today : proceedings, 2021, Vol.37, p.3932-3939

2021

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QSAR, ADMET, molecular docking, and dynamics studies of 1,2,4-triazine-3(2H)-one derivatives as tubulin inhibitors for breast cancer therapy

Experimental and Theoretical Tests on the Corrosion Protection of Mild Steel in Hydrochloric Acid Environment by the Use of Pyrazole Derivative

Performance of triazole derivatives as potential corrosion in-hibitors for mild steel in a strong phosphoric acid medium: Combining experimental and computational (DFT, MDs & QSAR) approaches

Anti-corrosive properties of two new green heterocyclic azole derivatives on C38 steel in 1 M (HCl) medium, experimental and theoretical study

Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2

In silico design of novel CDK2 inhibitors through QSAR, ADMET, molecular docking and molecular dynamics simulation studies

Multi-combined QSAR, molecular docking, molecular dynamics simulation, and ADMET of Flavonoid derivatives as potent cholinesterase inhibitors

MEDT study of the 1,3-DC reaction of diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with protease (Mpro) of nCoV-2

Adsorption and Corrosion Inhibition Effect of 2-Mercaptobenzimidazole (Surfactant) on a Carbon Steel Surface in an Acidic Medium: Experimental and Monte Carlo Simulations

1-Octyl-2-(octylthio)-1H-benzimidazole as a New and Effective Corrosion Inhibitor for Carbon Steel in 1 M HCl

Molecular electronic atomic level simulations of the kinetics of reaction mechanisms between trichlorobromomethane and triethyl-phosphite

Theoretical survey of Diels-Alder between acrylic acid and isoprene catalyzed by the titanium tetrachloride and titanium tertafluoride

Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface

Coupling of experimental and theoretical studies to apprehend the action of benzodiazepine derivative as a corrosion inhibitor of carbon steel in 1M HCl

Pyridazinium-based ionic liquids as novel and green corrosion inhibitors of carbon steel in acid medium: Electrochemical and molecular dynamics simulation studies

Corrosion inhibition performance of 4-(prop-2-ynyl)- [1,4]-benzothiazin-3-one against mild steel in 1 M HCl solution: Experimental and theoretical studies

Nitro substituent effect on the electronic behavior and inhibitory performance of two quinoxaline derivatives in relation to the corrosion of mild steel in 1M HCl

Computational study of the interaction between azo dye (RR141) and Hematite α-Fe2O3(111) Surface: Density Functional Theory and Molecular Dynamics Simulation

Piperine derivatives as green corrosion inhibitors on iron surface; DFT, Monte Carlo dynamics study and complexation modes

Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of a new Strontium Polyphosphate Form α-SrPO32

Electrochemical, thermodynamic and computational investigation of the use of an expired drug as a sustainable corrosion inhibitor for copper in 0.5 M H2SO4

Understanding the adsorption of newly Benzylidene-aniline derivatives as a corrosion inhibitor for carbon steel in hydrochloric acid solution: Experimental, DFT and molecular dynamic simulation studies

Detailed experimental performance of two new pyrimidine-pyrazole derivatives as corrosion inhibitors for mild steel in HCl media combined with DFT/MDs simulations of bond breaking upon adsorption

Correlation between corrosion inhibition efficiency in sulfuric acid medium and the molecular structures of two newly eco-friendly pyrazole derivatives on iron oxide surface

Novel synthetized benzodiazepine as efficient corrosion inhibitor for copper in 3.5% NaCl solution

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