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

Soukaina, Esslali; Wissal, Liman; Yassine, Koubi; Achraf, El Allali; Guenoun, Farhate; Bouachrine, Mohammed

doi:10.1016/j.arabjc.2023.105584

Arabian Journal of Chemistry

2024

DOI: 10.1016/j.arabjc.2023.105584

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

Esslali Soukaina,

Liman Wissal,

Koubi Yassine

et al.

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Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses

Adole,

Danish,

Kores

et al. 2025

Results in Chemistry

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Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses

Adole,

Danish,

Kores

et al. 2025

Results in Chemistry

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

Cited by 1 publication

References 33 publications

Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses

Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses

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