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Exploration of Na2CaP2O7 as a Nanocatalyst for Eco-conscious Synthesis of 4H-Pyran Derivatives: Computational Examination Utilizing DFT and Docking Techniques

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Abstract

The synthesis of 4H-Pyran derivatives via a one-pot approach using a nanostructured Na2CaP2O7 catalyst in a heterogeneous medium is reported in this study. To our understanding, this particular catalyst has not been employed in previous instances for the synthesis of 4H-Pyran derivatives. The significance of this catalyst, due to its non-toxicity and large surface area, offers good yields with minimum by-product generation. Several characterization techniques, including X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), Fourier transform infrared (FT-IR), Brunauer–Emmett–Teller (BET) study, and various spectroscopic techniques (1H NMR, 13C NMR, and FT-IR), were employed to examine the different steps of our work. For the first time, X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) calculations were used to perform elemental analysis of the nano-catalyst and to elucidate the mechanism of 4H-Pyran molecule synthesis, demonstrating the pivotal role of Na2CaP2O7 in this reaction. The synthesized 4H-Pyran derivatives were evaluated for their antibacterial activity by analyzing their interactions with AutoDock. The results revealed binding energies ranging from − 6.4 to − 7.8 kcal/mol, with compound 4k exhibiting the highest binding affinity. These findings highlight the catalytic promotion of Na2CaP2O7, suggesting its potential as a valuable catalyst for 4H-Pyran synthesis.

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Funding

Financial support from the National Center for Scientific and Technical Research (CNRST) is gratefully acknowledged. This work was also supported by University Hassan II of Casablanca, Morocco.

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Authors and Affiliations

  1. Laboratory of Organic Synthesis, Extraction, and Valorization, FSAC, Hassan II University of Casablanca, Maarif, B.P. 2693, 20000, Casablanca, Morocco

    Redouane Achagar, Abdelhakim Elmakssoudi, Abderrahmane Thoume, Abdellah Anouar El Foulani, Zineb Loukhmi, Mohamed Dakir & Jamal Jamaleddine

  2. Univ Lyon, University Claude Bernard Lyon-1, CNRS, ISA-UMR 5280, 69100, Villeurbanne, France

    Zouhair Ait-Touchente

  3. Univ Lyon, Université Claude Bernard Lyon-1, CNRS, LAGEPP UMR 5007, 69100, Villeurbanne, France

    Zouhair Ait-Touchente

  4. Laboratoire Santé Et Environnement, Faculté Des Sciences, Université Hassan II-Ain Chock, Casablanca, Morocco

    Imane Nait Irahal

  5. Laboratory for Materials, Catalysis and Valorization of Natural Resources, Faculty of Sciences and Technology, Hassan II University of Casablanca, 28806, Mohammedia, Morocco

    Mohamed Zahouily

  6. Interfaces, Traitements, Organisation et Dynamique des Systèmes (ITODYS), CNRS-UMR 7086, Université Paris Cité, 75013, Paris, France

    Mohamed M. Chehimi

  7. Moroccan Foundation for Advanced Science, Innovation and Research (MAScIR), Mohammed VI Polytechnic University, Benguerir, Morocco

    Mohamed Zahouily

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  1. Redouane Achagar
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Achagar, R., Elmakssoudi, A., Thoume, A. et al. Exploration of Na2CaP2O7 as a Nanocatalyst for Eco-conscious Synthesis of 4H-Pyran Derivatives: Computational Examination Utilizing DFT and Docking Techniques. Chemistry Africa 7, 1829–1848 (2024). https://doi.org/10.1007/s42250-024-00883-9

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