Volume 6, Issue 2 (Avicenna Journal of Pharmaceutical Research, Dec 2026)
Avicenna J Pharma Res 2026, 6(2): 99-105 |
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Mohammadi M, Rayatsanati K, Zahmatkesh M, Azerang P, Tahghighi A. Remdesivir Analogues as Promising SARS-CoV-2 RNA-Dependent RNA Polymerase Inhibitors: A Molecular Docking Study. , Avicenna J Pharma Res. 2026; 6 (2) :99-105
URL: http://ajpr.umsha.ac.ir/article-1-123-en.html
URL: http://ajpr.umsha.ac.ir/article-1-123-en.html
Mohadese Mohammadi1 
, Kimia Rayatsanati2 , Mozhgan Zahmatkesh3 , Parisa Azerang2 , Azar Tahghighi *4
, Kimia Rayatsanati2 , Mozhgan Zahmatkesh3 , Parisa Azerang2 , Azar Tahghighi *4
1- Medicinal Chemistry Laboratory, Clinical Research Department, Pasteur Institute of Iran, Tehran, Iran & Department of Chemistry, Tehran University, Tehran, Iran
2- Medicinal Chemistry Laboratory, Clinical Research Department, Pasteur Institute of Iran, Tehran, Iran
3- Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran
4- Medicinal Chemistry Laboratory, Clinical Research Department, Pasteur Institute of Iran, Tehran, Iran & Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran
2- Medicinal Chemistry Laboratory, Clinical Research Department, Pasteur Institute of Iran, Tehran, Iran
3- Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran
4- Medicinal Chemistry Laboratory, Clinical Research Department, Pasteur Institute of Iran, Tehran, Iran & Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran
Abstract: (5 Views)
Background: Coronavirus RNA-dependent RNA polymerase (RdRp) is vital for viral replication and serves as a major therapeutic target. During the early stages of the COVID-19 pandemic, remdesivir (RDV), a well-characterized RdRp inhibitor, represented an effective therapeutic agent against SARS-CoV-2 infection.
Method: Structurally similar RDV analogues were retrieved from the ZINC, CACTUS, and ChEMBL databases through ligand-based similarity searching. The corresponding triphosphate forms were modeled based on the active remdesivir metabolite, remdesivir triphosphate (RDV-TP), and evaluated by molecular docking against SARS-CoV-2 RdRp using AutoDock Vina implemented in PyRx.
Results: Among nucleotide analogues and their corresponding triphosphate forms, compound 2A (5-(7-amino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol) exhibited the most favorable predicted binding affinity in its triphosphate form.
Conclusion: These findings suggest that novel nucleotide analogues hold promise as potential drug candidates for the treatment of SARS-CoV-2 infection.
Method: Structurally similar RDV analogues were retrieved from the ZINC, CACTUS, and ChEMBL databases through ligand-based similarity searching. The corresponding triphosphate forms were modeled based on the active remdesivir metabolite, remdesivir triphosphate (RDV-TP), and evaluated by molecular docking against SARS-CoV-2 RdRp using AutoDock Vina implemented in PyRx.
Results: Among nucleotide analogues and their corresponding triphosphate forms, compound 2A (5-(7-amino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol) exhibited the most favorable predicted binding affinity in its triphosphate form.
Conclusion: These findings suggest that novel nucleotide analogues hold promise as potential drug candidates for the treatment of SARS-CoV-2 infection.
Type of Study: Research |
Subject:
Special
Received: 2026/11/14 | Accepted: 2027/03/1 | Published: 2026/11/14
Received: 2026/11/14 | Accepted: 2027/03/1 | Published: 2026/11/14
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