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RESEARCH PAPER · Journal of Molecular Structure · 2023

Insight into (Z)-ethyl-2-(2-((E)-2,4-dinitro benzylidene amino)-4-oxo-3-phenylthiazolidin-5-ylidene) acetate in-silico anti-SARS-CoV-2 performance: Synthesis, structural-spectral characterizations and DFT computations

Abdelmadjid Benmohammed, Merzouk Saidj, Ahmed Djafri, Ahlam Roufieda Guerroudj, Amine Ould Rabah, Meriem Goudjil, Nourdine Boukabcha, Abdelkader Chouaıh, Ayada Djafri

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Insight into (Z)-ethyl-2-(2-((E)-2,4-dinitro benzylidene amino)-4-oxo-3-phenylthiazolidin-5-ylidene) acetate in-silico anti-SARS-CoV-2 performance: Synthesis, structural-spectral characterizations and DFT computationsOriginal4,5-difluoro-2-((m-tolylimino)methyl)phenol: Investigations on a synthesized Schiff base with in silico medicinal approaches and DFT studies4Synthesis, molecular structure, Hirshfeld surface analysis, NCI-RDG, spectral characterization analysis, nonlinear optical properties, and in silico molecular docking of (E)-3-(3-(2-methoxyphenyl)-4-methylthiazol-2(3H)-ylidene) benzo[4,5] imidazo [1,2-c] thiazole-1(3H)-thione15Synthesis, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One8Theoretical investigation, spectroscopic characterization, global chemical reactivity, nonlinear optical properties, and antioxidant activity of 2-(2,4-dimethoxybenzylidene)-hydrazono-1,2-diphenyl-ethanone9Synthesis, crystal structure, Hirshfeld surface analysis and experimental and theoretical study of new azo compound methyl 2-{2-[( E )-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate3DFT-based investigation of structural, optoelectronic and molecular docking analysis of thiosemicarbazone derivatives4Effect of fluorine position on the structural, electronic, and docking properties of conjugated hydrazone and diazenium naphthalenone derivatives: experimental and computational insights1Atom‐in‐Molecule Analysis, Density Function Theory Research, Spectroscopy, Charge Transfer, and (Static, Dynamic) Nonlinear Optical Effects of (Z)4,4 ′ ‐Bis[‐3‐N‐Ethyl‐2‐N’‐(Phenylimino) Thiazolidin‐4‐One] Methane0

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  1. 4,5-difluoro-2-((m-tolylimino)methyl)phenol: Investigations on a synthesized Schiff base with in silico medicinal approaches and DFT studies

    Journal of Molecular Structure · 2024-02-26

    Songül Şahin

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  2. Synthesis, molecular structure, Hirshfeld surface analysis, NCI-RDG, spectral characterization analysis, nonlinear optical properties, and in silico molecular docking of (E)-3-(3-(2-methoxyphenyl)-4-methylthiazol-2(3H)-ylidene) benzo[4,5] imidazo [1,2-c] thiazole-1(3H)-thione

    Journal of Molecular Structure · 2024-06-28

    Sabrina Smati, Ahmed Djafri, Karima Menad, Nourdine Boukabcha, Rachida Rahmani, Meriem Goudjil, Youcef Megrouss, Hafsa Khaldi, Necmi Dege, Abdelkader Chouaıh, Ayada Djafri

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  3. Synthesis, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One

    Polycyclic aromatic compounds · 2024-10-31

    Soumia Belhachemi, Kadda Argoub, Rachida Rahmani, Manel Boulakoud, Ahmed Djafri, Narimane Kheddam, Charef Tabti, Khaled Toubal, Abdelkader Chouaıh

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  4. Theoretical investigation, spectroscopic characterization, global chemical reactivity, nonlinear optical properties, and antioxidant activity of 2-(2,4-dimethoxybenzylidene)-hydrazono-1,2-diphenyl-ethanone

    Journal of Molecular Structure · 2025-02-20

    Samia DJABBOUR, Omar Besseboua, Abdelmadjid Benmohammed, Nourdine Boukabcha, Meriem Goudjil, Youcef Megrouss, Mohammad Shahidul Islam, Abdelkader Chouaıh

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  5. Synthesis, crystal structure, Hirshfeld surface analysis and experimental and theoretical study of new azo compound methyl 2-{2-[( E )-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate

    Acta Crystallographica Section C Structural Chemistry · 2025-05-02

    Souheyla Chetioui, Nawel Khelloul, Nourdine Boukabcha, Nadia Benhalima, Sabrina Smati, Khaled Drim, Abdelkader Chouaıh

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  6. DFT-based investigation of structural, optoelectronic and molecular docking analysis of thiosemicarbazone derivatives

    Next Materials · 2025-11-05

    Amina Lahouali Dit Yahyaoui, Mohammed Hadj Mortada Belhachemi, Amine Ould Rabah, Khayra Hammou, Latifa Bensassi, Abdelkader Chouaıh, Merzouk Saidj, Ömer Tamer, Davut Avcı, Yusuf Atalay

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  7. Effect of fluorine position on the structural, electronic, and docking properties of conjugated hydrazone and diazenium naphthalenone derivatives: experimental and computational insights

    Spectroscopy Letters · 2026-04-06

    Ahlam Roufieda Guerroudj, Souheyla Chetioui, Merzouk Saidj, Rachida Rahmani, Nour El Houda Belkafouf, Naima Boubegra, Mehdi Damou, Abdelkader Chouaıh

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  8. Atom‐in‐Molecule Analysis, Density Function Theory Research, Spectroscopy, Charge Transfer, and (Static, Dynamic) Nonlinear Optical Effects of (Z)4,4 ′ ‐Bis[‐3‐N‐Ethyl‐2‐N’‐(Phenylimino) Thiazolidin‐4‐One] Methane

    ChemistryOpen · 2026-05-21

    Zohra Douaa Benyahlou, Fayssal Triki Baara, Salem Yahiaoui, Merzouk Saidj, Keltoum Dermeche, Mohammed Harir, Youcef Megrouss, Ahmed Djafri, Abdelkader Chouaıh, Hamdi Bendif, Walid Elfalleh, Tarek H. Taha, Anis Ahmad Chaudhary, Stefanıa Garzoli

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