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Ginkgolic acids inh...
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Xiang, YusenShanghai Frontiers Science Center of TCM Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China
(author)
Ginkgolic acids inhibit SARS-CoV-2 and its variants by blocking the spike protein/ACE2 interplay
- Article/chapterEnglish2023
Publisher, publication year, extent ...
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Elsevier,2023
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:umu-201948
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https://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-201948URI
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https://doi.org/10.1016/j.ijbiomac.2022.12.057DOI
Supplementary language notes
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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Targeting the interaction between the spike protein receptor binding domain (S-RBD) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and angiotensin-converting enzyme 2 (ACE2) is a potential therapeutic strategy for treating coronavirus disease 2019 (COVID-19). However, we still lack small-molecule drug candidates for this target due to the missing knowledge in the hot spots for the protein-protein interaction. Here, we used NanoBiT technology to identify three Ginkgolic acids from an in-house traditional Chinese medicine (TCM) library, and they interfere with the S-RBD/ACE2 interplay. Our pseudovirus assay showed that one of the compounds, Ginkgolic acid C17:1 (GA171), significantly inhibits the entry of original SARS-CoV-2 and its variants into the ACE2-overexpressed HEK293T cells. We investigated and proposed the binding sites of GA171 on S-RBD by combining molecular docking and molecular dynamics simulations. Site-directed mutagenesis and surface plasmon resonance revealed that GA171 specifically binds to the pocket near R403 and Y505, critical residues of S-RBD for S-RBD interacting with ACE2. Thus, we provide structural insights into developing new small-molecule inhibitors and vaccines against the proposed S-RBD binding site.
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Zhai, GuangleiShanghai HighsLab Therapeutics. Inc., Shanghai, China
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Li, YaozongUmeå universitet,Kemiska institutionen,Department of Biochemistry, University of Zurich, Winterthurerstrasse 190, Zurich, Switzerland(Swepub:umu)yali0008
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Wang, MenggeShanghai Frontiers Science Center of TCM Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China
(author)
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Chen, XixiangShanghai Frontiers Science Center of TCM Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China; Academy of Integrative Medicine, Shanghai University of Traditional Chinese Medicine, 1200 Cailun Road, Shanghai, China
(author)
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Wang, RuyuShanghai Frontiers Science Center of TCM Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China
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Xie, HangSchool of Chinese Materia Medica, Nanjing University of Chinese Medicine, Nanjing, China
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Zhang, WeidongShanghai Frontiers Science Center of TCM Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China; Shanghai Institute of Infectious Diseases and Biosafety, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China
(author)
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Ge, GuangboShanghai Frontiers Science Center of TCM Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China
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Zhang, QianDepartment of Medicinal Chemistry, School of Pharmacy, Fudan University, Shanghai, China
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Xu, YechunCAS Key Laboratory of Receptor Research, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
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Caflisch, AmedeoDepartment of Biochemistry, University of Zurich, Winterthurerstrasse 190, Zurich, Switzerland
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Xu, JianrongAcademy of Integrative Medicine, Shanghai University of Traditional Chinese Medicine, 1200 Cailun Road, Shanghai, China; Shanghai Universities Collaborative Innovation Center for Translational Medicine, Shanghai Jiao Tong University School of Medicine, 280 South Chongqing Road, Shanghai, China
(author)
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Chen, HongzhuanShanghai Frontiers Science Center of TCM Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China
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Chen, LiliShanghai Frontiers Science Center of TCM Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China
(author)
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Shanghai Frontiers Science Center of TCM Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, ChinaShanghai HighsLab Therapeutics. Inc., Shanghai, China
(creator_code:org_t)
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In:International Journal of Biological Macromolecules: Elsevier226, s. 780-7920141-81301879-0003
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Xiang, Yusen
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Zhai, Guanglei
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Li, Yaozong
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Wang, Mengge
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Chen, Xixiang
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Wang, Ruyu
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Xie, Hang
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Zhang, Weidong
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Ge, Guangbo
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Zhang, Qian
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Xu, Yechun
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Caflisch, Amedeo
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Xu, Jianrong
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Chen, Hongzhuan
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Chen, Lili
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