Targeting SARS-CoV-2 main protease (3CLpro) with Paeonia-derived phytochemicals

-methylquercetin and baicalein were 9.33 µM, 43.94 and 43.85 µM, respectively. Root extracts from five Paeonia species were found to have minimal cytotoxicity against three different human cell types. Our results represent a proof-of-concept study demonstrating that in silico techniques, including machine and deep learning methods, can be used to identify phytochemicals as starting points for the discovery of antiviral compounds against SARS-CoV-2. Supplementary Information: The online version contains supplementary material available at10.1007/s40203-026-00630-7.

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Publication Details

Journal
In Silico Pharmacology
Published
2026-04-17
DOI
https://doi.org/10.1007/s40203-026-00630-7
Primary Topic
Computational Drug Discovery Methods
Type
article
Field-Weighted Citation Impact
0.00

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article

Targeting SARS-CoV-2 main protease (3CLpro) with Paeonia-derived phytochemicals

Halbay Turumtay, Mark Hannink, Safiye Merve Bostancioglu, Ali A. Rabaan et al.
In Silico Pharmacology
Computational Drug Discovery Methods
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Targeting SARS-CoV-2 main protease (3CLpro) with Paeonia-derived phytochemicals

Halbay Turumtay, Mark Hannink, Safiye Merve Bostancioglu, Ali A. Rabaan, Hüseyin Tombuloğlu, Emine Akyüz Turumtay, Galyah Alhamid, Dana Almohazey, Christian L. Lorson, Moneerah Alsaeed, Cemal Sandallı, Aytül Sandallı, Kamalendra Singh, Ei-ichi Ami
article en

Abstract

-methylquercetin and baicalein were 9.33 µM, 43.94 and 43.85 µM, respectively. Root extracts from five Paeonia species were found to have minimal cytotoxicity against three different human cell types. Our results represent a proof-of-concept study demonstrating that in silico techniques, including machine and deep learning methods, can be used to identify phytochemicals as starting points for the discovery of antiviral compounds against SARS-CoV-2. Supplementary Information: The online version contains supplementary material available at10.1007/s40203-026-00630-7.

In Silico PharmacologyVol. 14(2)
Alfaisal University (SA), Recep Tayyip Erdoğan University (TR), Karadeniz Technical University (TR), Middle East Technical University (TR), Saudi Aramco Medical Services Organization (SA), University of Haripur (PK), Karolinska Institutet (SE), Joint BioEnergy Institute (US), Imam Abdulrahman Bin Faisal University (SA), University of Missouri (US), University of California, Berkeley (US)
University of Missouri, Karolinska Institutet
Zero hunger
Openalex Percentile: Top 16%
Computational Drug Discovery Methods
DOIOpen Access PDFOpenAlex
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