Computational Docking as a Tool in Guiding the Drug Design of Rutaecarpine Derivatives as Potential SARS-CoV-2 Inhibitors Article Swipe
Shengying Lin
,
Xiaoyang Wang
,
Roy Wai-Lun Tang
,
Ran Duan
,
Ka Wing Leung
,
Tina Ting-Xia Dong
,
Sarah Webb
,
Andrew L. Miller
,
Karl Wah Keung Tsim
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.3390/molecules29112636
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.3390/molecules29112636
COVID-19 continues to spread around the world. This is mainly because new variants of the SARS-CoV-2 virus emerge due to genomic mutations, evade the immune system and result in the effectiveness of current therapeutics being reduced. We previously established a series of detection platforms, comprising computational docking analysis, S-protein-based ELISA, pseudovirus entry, and 3CL protease activity assays, which allow us to screen a large library of phytochemicals from natural products and to determine their potential in blocking the entry of SARS-CoV-2. In this new screen, rutaecarpine (an alkaloid from Evodia rutaecarpa) was identified as exhibiting anti-SARS-CoV-2 activity. Therefore, we conducted multiple rounds of structure-activity-relationship (SAR) studies around this phytochemical and generated several rutaecarpine analogs that were subjected to in vitro evaluations. Among these derivatives, RU-75 and RU-184 displayed remarkable inhibitory activity when tested in the 3CL protease assay, S-protein-based ELISA, and pseudovirus entry assay (for both wild-type and omicron variants), and they attenuated the inflammatory response induced by SARS-CoV-2. Interestingly, RU-75 and RU-184 both appeared to be more potent than rutaecarpine itself, and this suggests that they might be considered as lead candidates for future pharmacological elaboration.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/molecules29112636
- https://www.mdpi.com/1420-3049/29/11/2636/pdf?version=1717423092
- OA Status
- gold
- Cited By
- 1
- References
- 37
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4399303440
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4399303440Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.3390/molecules29112636Digital Object Identifier
- Title
-
Computational Docking as a Tool in Guiding the Drug Design of Rutaecarpine Derivatives as Potential SARS-CoV-2 InhibitorsWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2024Year of publication
- Publication date
-
2024-06-03Full publication date if available
- Authors
-
Shengying Lin, Xiaoyang Wang, Roy Wai-Lun Tang, Ran Duan, Ka Wing Leung, Tina Ting-Xia Dong, Sarah Webb, Andrew L. Miller, Karl Wah Keung TsimList of authors in order
- Landing page
-
https://doi.org/10.3390/molecules29112636Publisher landing page
- PDF URL
-
https://www.mdpi.com/1420-3049/29/11/2636/pdf?version=1717423092Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://www.mdpi.com/1420-3049/29/11/2636/pdf?version=1717423092Direct OA link when available
- Concepts
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Rutaecarpine, Docking (animal), Protease, Chemistry, Phytochemical, In vitro, Alkaloid, IC50, Computational biology, Enzyme, Pharmacology, Biology, Biochemistry, Stereochemistry, Medicine, NursingTop concepts (fields/topics) attached by OpenAlex
- Cited by
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1Total citation count in OpenAlex
- Citations by year (recent)
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2025: 1Per-year citation counts (last 5 years)
- References (count)
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37Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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