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Molecular Docking, Regio, Chemo and Stereoselectivity Study of the [3 + 2] Cycloaddition Reaction Between Pyridazi-3-one and Nitrilimine

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Abstract

The MEDT is applied to the [3 + 2] cycloaddition processes between 6-methyl-4,5-dihydro 2 H-pyridazi-3-one (1) with 2-ethoxy-2-oxo-1-(p-tolyldiazen-1-ium-1-ylidene)ethan-1-ide (2). Calculations are made for reaction, activation energies, and reactivity indices. The results of the experiment are perfectly consistent with Par function, ELF analysis and activation energies, which unequivocally show that this cyclization is regio-, chemo and stereospecific. In addition a docking study has been carried out of the possible cycloadducts, our result indicate that product P3 has the highest affinity, which shows that this is a product that can be used as a drug against Covid-19 disease.

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Acknowledgements

The authors extend their appreciation to the Researchers Supporting Project number (RSP2023R367), King Saud University, Riyadh, Saudi Arabia.

Funding

The authors extend their appreciation to the Researchers Supporting Project number (RSP2023R367), King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Faculty of Sciences and Technology Laboratory of Molecular Chemistry, Materials and Catalysis, University Sultan Moulay Slimane, Beni-Mallal, Morocco

    Fatima Asserne, Yassine Hakmaoui, Said Abouricha & Abdellah Zeroual

  2. Faculty of Science Molecular Modelling and Spectroscopy Research Team, Chouaïb Doukkali University, 20, 24000, El Jadida, Morocco

    Zineb Ouahdi & Habib El Alaoui Abdellaoui

  3. Department of Primary Education Faculty of Education, Kocaeli University, Umuttepe, 41380, izmit, Kocaeli, Turkey

    Asli Eşme

  4. Department of Botany and Microbiology College of Science, King Saud University, 2455, Riyadh, 11451, Saudi Arabia

    Asad Syed

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  1. Fatima Asserne
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FA, ZO and YH: Article writing. AE, SA: numerical calculations and acquisition of data; HEA, AS, AZ: Final review and editing. ( All authors: analysis and interpretation of data and drafting the article)

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Correspondence to Abdellah Zeroual.

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The original online version of this article was revised: In the acknowledgement section and funding section the project number was incorrectly given as RSP2023R56, but should have been RSP2023R367.

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Asserne, F., Ouahdi, Z., Hakmaoui, Y. et al. Molecular Docking, Regio, Chemo and Stereoselectivity Study of the [3 + 2] Cycloaddition Reaction Between Pyridazi-3-one and Nitrilimine. Chemistry Africa 7, 53–62 (2024). https://doi.org/10.1007/s42250-023-00735-y

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