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Discovery of Potent SARS-CoV-2 Inhibitors from Approved Antiviral Drugs via Docking and Virtual Screening

Combinatorial chemistry & high throughput screening, 2021-01, Vol.24 (3), p.441-454

2021

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Ground state geometries, UV/vis absorption spectra and charge transfer properties of triphenylamine-thiophenes based dyes for DSSCs: A TD-DFT benchmark study

Computational and theoretical chemistry, 2018-02, Vol.1125, p.39-48

2018

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Dielectric Properties, AC Conductivity, and Electric Modulus Analysis of Bulk Ethylcarbazole-Terphenyl

Advances in materials science and engineering, 2020, Vol.2020 (2020), p.1-8

2020

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Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs

Journal of molecular modeling, 2023-12, Vol.29 (12), p.365-365, Article 365

2023

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Organic dyes based on selenophene for efficient dye-sensitized solar cell

Journal of molecular modeling, 2021-11, Vol.27 (11), p.333-333, Article 333

2021

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Discovery of novel indoleamine 2,3-dioxygenase-1 (IDO-1) inhibitors: pharmacophore-based 3D-QSAR, Gaussian field-based 3D-QSAR, docking, and binding free energy studies

Structural chemistry, 2024-02, Vol.35 (1), p.135-160

2024

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Computational assessment of the reactivity and pharmaceutical potential of novel triazole derivatives: An approach combining DFT calculations, molecular dynamics simulations, and molecular docking

Arabian journal of chemistry, 2024-01, Vol.17 (1), p.105376, Article 105376

2024

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Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy

Structural chemistry, 2022-08, Vol.33 (4), p.1019-1039

2022

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Synthesis, Characterization and Investigation of Cross-Linked Chitosan/(MnFe2O4) Nanocomposite Adsorption Potential to Extract U(VI) and Th(IV)

Catalysts, 2023-01, Vol.13 (1), p.47

2023

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Identification of Novel SARS-CoV-2 Inhibitors: A Structure-Based Virtual Screening Approach

Journal of chemistry, 2021, Vol.2021, p.1-7

2021

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Effect of interlayer anions on the catalytic activity of Mg-Al layered double hydroxides for furfural and acetone aldol condensation reaction

Arabian journal of chemistry, 2024-01, Vol.17 (1), p.105412, Article 105412

2024

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Exploring azomethine ylides reactivity with acrolein through cycloaddition reaction and computational antiviral activity assessment against hepatitis C virus

Journal of molecular modeling, 2024-01, Vol.30 (1), p.23-23, Article 23

2024

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Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-Tox

Structural chemistry, 2023-06, Vol.34 (3), p.1173-1187

2023

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Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease

Journal of molecular modeling, 2021-10, Vol.27 (10), p.302-302, Article 302

2021

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ADMET profiling and molecular docking of pyrazole and pyrazolines derivatives as antimicrobial agents

Arabian journal of chemistry, 2023-11, Vol.16 (11), p.105262, Article 105262

2023

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Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells

Journal of molecular modeling, 2023-10, Vol.29 (10), p.324-324, Article 324

2023

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Design of new dipeptide inhibitors against SARS-CoV 3CLpro: 3D-QSAR, molecular docking, MD simulation, ADMET studies and retrosynthesis strategy

Arabian journal of chemistry, 2024-02, Vol.17 (2), p.105584, Article 105584

2024

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Recent Progress in the Application of Palladium Nanoparticles: A Review

Catalysts, 2023-10, Vol.13 (10), p.1343

2023

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3D-QSAR Study of the Chalcone Derivatives as Anticancer Agents

Journal of chemistry, 2020, Vol.2020 (2020), p.1-12

2020

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Garlic as an effective antifungal inhibitor: A combination of reverse docking, molecular dynamics simulation, ADMET screening, DFT, and retrosynthesis studies

Arabian journal of chemistry, 2024-03, Vol.17 (3), p.105642, Article 105642

2024

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Weight Loss, Electrochemical, Quantum Chemical Calculation, and Molecular Dynamics Simulation Studies on 2‑(Benzylthio)-1,4,5-triphenyl-1H-imidazole as an Inhibitor for Carbon Steel Corrosion in Hydrochloric Acid

Industrial & engineering chemistry research, 2013-10, Vol.52 (40), p.14315-14327

2013

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Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications, especially dye-sensitized solar cells

Research on chemical intermediates, 2020-06, Vol.46 (6), p.3247-3262

2020

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In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment

Structural chemistry, 2022, Vol.33 (5), p.1799-1813

2022

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Can Cannabinoids Suppress the Cytokines Cascade in Patients with Coronavirus Disease COVID-19? A Mini-Review

Coronaviruses, 2021, Vol.2 (2), p.187-192

2021

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Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents

Chemical physics impact, 2024-06, Vol.8, p.100455, Article 100455

2024

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Discovery of Potent SARS-CoV-2 Inhibitors from Approved Antiviral Drugs via Docking and Virtual Screening

Ground state geometries, UV/vis absorption spectra and charge transfer properties of triphenylamine-thiophenes based dyes for DSSCs: A TD-DFT benchmark study

Dielectric Properties, AC Conductivity, and Electric Modulus Analysis of Bulk Ethylcarbazole-Terphenyl

Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs

Organic dyes based on selenophene for efficient dye-sensitized solar cell

Discovery of novel indoleamine 2,3-dioxygenase-1 (IDO-1) inhibitors: pharmacophore-based 3D-QSAR, Gaussian field-based 3D-QSAR, docking, and binding free energy studies

Computational assessment of the reactivity and pharmaceutical potential of novel triazole derivatives: An approach combining DFT calculations, molecular dynamics simulations, and molecular docking

Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy

Synthesis, Characterization and Investigation of Cross-Linked Chitosan/(MnFe2O4) Nanocomposite Adsorption Potential to Extract U(VI) and Th(IV)

Identification of Novel SARS-CoV-2 Inhibitors: A Structure-Based Virtual Screening Approach

Effect of interlayer anions on the catalytic activity of Mg-Al layered double hydroxides for furfural and acetone aldol condensation reaction

Exploring azomethine ylides reactivity with acrolein through cycloaddition reaction and computational antiviral activity assessment against hepatitis C virus

Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-Tox

Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease

ADMET profiling and molecular docking of pyrazole and pyrazolines derivatives as antimicrobial agents

Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells

Design of new dipeptide inhibitors against SARS-CoV 3CLpro: 3D-QSAR, molecular docking, MD simulation, ADMET studies and retrosynthesis strategy

Recent Progress in the Application of Palladium Nanoparticles: A Review

3D-QSAR Study of the Chalcone Derivatives as Anticancer Agents

Garlic as an effective antifungal inhibitor: A combination of reverse docking, molecular dynamics simulation, ADMET screening, DFT, and retrosynthesis studies

Weight Loss, Electrochemical, Quantum Chemical Calculation, and Molecular Dynamics Simulation Studies on 2‑(Benzylthio)-1,4,5-triphenyl-1H-imidazole as an Inhibitor for Carbon Steel Corrosion in Hydrochloric Acid

Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications, especially dye-sensitized solar cells

In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment

Can Cannabinoids Suppress the Cytokines Cascade in Patients with Coronavirus Disease COVID-19? A Mini-Review

Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents

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