Journal article

Synthesis and Inhibitory Assessment of ACE2 Inhibitors for SARS-CoV-2: An In Silico and In Vitro Study

Abstract:: The angiotensin-converting enzyme 2 (ACE2) is pivotal as the cellular receptor for SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus responsible for COVID-19. This study presents a novel synthetic route for four analogues of MLN-4760, a known inhibitor of ACE2, guided by in silico docking predictions. These synthetic advances enabled in vitro pIC50 assays confirming the inhibitory potency of the synthesized analogues. Lastly, this route was applied to the synthesis of novel 18F-labeled ACE2 inhibitors for PET imaging applications.

Publication status:: Published

Peer review status:: Peer reviewed

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APA Style

Wang, X., He, J., Hosseini-Gerami, L., Thomas, M., Thompson, S., Ford, J., Ortalli, S., Chen, Z., Destro, G., Bender, A., Aigbirhio, F., & Gouverneur, V. (2025). Synthesis and Inhibitory Assessment of ACE2 Inhibitors for SARS-CoV-2: An In Silico and In Vitro Study. The Journal of Organic Chemistry, 90(30), 10941–10947.

MLA Style

Wang, X., et al. “Synthesis and Inhibitory Assessment of ACE2 Inhibitors for SARS-CoV-2: An In Silico and In Vitro Study.” The Journal of Organic Chemistry, vol. 90, no. 30, American Chemical Society, 2025, pp. 10941–47.

Chicago Style

Wang, X, J He, L Hosseini-Gerami, M Thomas, S Thompson, J Ford, S Ortalli, et al. 2025. “Synthesis and Inhibitory Assessment of ACE2 Inhibitors for SARS-CoV-2: An In Silico and In Vitro Study.” The Journal of Organic Chemistry 90 (30): 10941–47.
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Files:: Wang_et_al_2025_Synthesis_and_Inhibitory.pdf

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Publisher copy:: 10.1021/acs.joc.5c00918

Authors

+ Wang, X More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Chemistry Research Laboratory
Role:: Author

+ He, J More by this author

Role:: Author

+ Hosseini-Gerami, L More by this author

Role:: Author

+ Thomas, M More by this author

Role:: Author
ORCID:: 0000-0002-1610-3499

+ Thompson, S More by this author

Role:: Author

More authors...

+ Engineering and Physical Sciences Research Council More from this funder

Funder identifier:: https://ror.org/0439y7842

+ Cancer Research UK More from this funder

Funder identifier:: https://ror.org/054225q67

+ Medical Research Council More from this funder

Funder identifier:: https://ror.org/03x94j517

+ NIHR Cambridge Biomedical Research Centre More from this funder

Funder identifier:: https://ror.org/05m8dr349

Publisher:: American Chemical Society
Journal:: The Journal of Organic Chemistry More from this journal
Volume:: 90
Issue:: 30
Pages:: 10941-10947
Publication date:: 2025-07-21
Acceptance date:: 2025-07-16
DOI:: 10.1021/acs.joc.5c00918
EISSN:: 1520-6904
ISSN:: 0022-3263

Language:: English
Source identifiers:: 3171067
Deposit date:: 2025-08-04

Terms of use

Copyright date:: 2025

Licence:: CC Attribution (CC BY)

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