Identification of new triazoloquinoxaline amine derivatives with potent modulatory effects against Toll-like receptor 7 through pharmacophore-based virtual screening and molecular docking approaches

Nasrin Saberi Harooni; Mohammad Reza Naimi-Jamal; Sajjad Gharaghani; Asal Katebi; Soheila Ajdary; Azar Tahghighi

doi:10.1371/journal.pone.0336701

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Open Access

Peer-reviewed

Research Article

Identification of new triazoloquinoxaline amine derivatives with potent modulatory effects against Toll-like receptor 7 through pharmacophore-based virtual screening and molecular docking approaches

Nasrin Saberi Harooni,

Roles Data curation, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft

Affiliations Medicinal Chemistry Laboratory, Clinical Research Department, Pasteur Institute of Iran, Tehran, Iran, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran
⨯
Mohammad Reza Naimi-Jamal,

Roles Conceptualization, Formal analysis, Methodology, Validation, Writing – review & editing

Affiliation Department of Chemistry, Iran University of Science and Technology, Tehran, Iran
⨯
Sajjad Gharaghani,

Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Resources, Software, Validation, Visualization, Writing – review & editing

Affiliation Laboratory of Bioinformatics and Drug Design (LBD), Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran

https://orcid.org/0000-0001-5468-4258

⨯
Asal Katebi,

Roles Formal analysis, Methodology

Affiliation Department of Immunology, Pasteur Institute of Iran, Tehran, Iran
⨯
Soheila Ajdary ,

Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Resources, Validation, Visualization, Writing – review & editing

* E-mail: sohary@yahoo.com (SA); atahghighi2009@gmail.com (AT)

Affiliation Department of Immunology, Pasteur Institute of Iran, Tehran, Iran
⨯
Azar Tahghighi

Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Validation, Visualization, Writing – original draft, Writing – review & editing

* E-mail: sohary@yahoo.com (SA); atahghighi2009@gmail.com (AT)

Affiliation Medicinal Chemistry Laboratory, Clinical Research Department, Pasteur Institute of Iran, Tehran, Iran

https://orcid.org/0000-0002-1221-4490

⨯

Identification of new triazoloquinoxaline amine derivatives with potent modulatory effects against Toll-like receptor 7 through pharmacophore-based virtual screening and molecular docking approaches

Nasrin Saberi Harooni,
Mohammad Reza Naimi-Jamal,
Sajjad Gharaghani,
Asal Katebi,
Soheila Ajdary,
Azar Tahghighi

Published: December 29, 2025
https://doi.org/10.1371/journal.pone.0336701

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