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Vol. 37 No. 12 (2025): Vol 37 Issue 12, 2025

Copyright (c) 2025 assiya atif, Soukaina ZAHM , Said JEBBARI , Nabil NOR, Hatim SOUFI, Houssine AIT SIR, Mohamed El housse, Habib El Alaoui El Abdellaoui, Mohammed SALAH

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This work is licensed under a Creative Commons Attribution 4.0 International License.

Design, Synthesis, Characterization and Molecular Docking Studies of Benzimidazole-2-thione, Benzoxazole-2-thione and Benzothiazole-2-thione Derivatives as Potential HSV and HIV Inhibitors

https://doi.org/10.14233/ajchem.2025.34806
Soukaina Zahm
Molecular Modeling and Spectroscopy Research Team, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University, El Jadida, Morocco
https://orcid.org/0009-0003-2849-4743
Said Jebbari
Bioorganic Chemistry Team, Department of Chemistry, Faculty of Sciences, Chouaib Doukkali University, El Jadida, Morocco
https://orcid.org/0000-0003-0724-9928
Assiya Atif
Bioorganic Chemistry Team, Department of Chemistry, Faculty of Sciences, Chouaib Doukkali University, El Jadida, Morocco
https://orcid.org/0009-0005-3487-3250
Nabil Nor
Molecular Modeling and Spectroscopy Research Team, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University, El Jadida, Morocco
https://orcid.org/0009-0005-9363-8816
Hatim Soufi
Laboratory of Applied Physical Chemistry of Materials, Department of Chemistry, Faculty of Sciences, Chouaib Doukkali University, El Jadida, Morocco
Houssine Ait Sir
Bioorganic Chemistry Team, Department of Chemistry, Faculty of Sciences, Chouaib Doukkali University, El Jadida, Morocco
https://orcid.org/0009-0007-7979-9212
Mohamed El Housse
Department of Applied Chemistry, Faculty of Sciences, Ibnou Zohr University, Agadir, Morocco
Habib El Alaoui El Abdellaoui
Molecular Modeling and Spectroscopy Research Team, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University, El Jadida, Morocco
Mohammed Salah
Molecular Modeling and Spectroscopy Research Team, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University, El Jadida, Morocco

Corresponding Author(s) : Assiya Atif

assia.atif@gmail.com

Asian Journal of Chemistry, Vol. 37 No. 12 (2025): Vol 37 Issue 12, 2025

Abstract

In this work, the synthesis of 16 novel compounds generated through condensation reactions employing o-phenylenediamine, o-aminophenol and o-aminothiol is carried out. The synthesized products comprised derivatives of benzimidazole-2-thione, benzoxazole-2-thione and benzothiazole-2-thione, obtained in yields ranging from 70% to 90%. Structural elucidation was performed using nuclear magnetic resonance spectroscopy, Fourier-transform infrared spectroscopy and high-resolution mass spectrometry. In addition, the study investigated the ADMET properties and dynamic molecular behaviour of the synthesized compounds. Significantly, this work introduces a novel synthetic strategy for generating derivatives of 2-mercapto-benzimidazole, 2-mercaptobenzoxazole and 2-mercaptobenzothiazole, providing valuable understanding of their chemical structures and underlying formation pathways. Furthermore, the inhibitor activity of these molecules against HIV and HSV viruses was assessed using a docking method as an alternative to traditional laboratory experiments, enhancing the efficiency of antiviral screening.

Keywords

Molecular docking studies ADMET Rhodamine N-Aminopromazine HSV inhibitor HIV Inhibitor
(1)
Zahm, S.; Jebbari, S.; Atif, A.; Nor, N.; Soufi, H.; Ait Sir, H.; El Housse, M.; El Abdellaoui, H. E. A.; Salah, M. Design, Synthesis, Characterization and Molecular Docking Studies of Benzimidazole-2-Thione, Benzoxazole-2-Thione and Benzothiazole-2-Thione Derivatives As Potential HSV and HIV Inhibitors. ajc 2025, 37, 3127-3135.
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