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

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 <i>in silico</i> docking predictions. These synthetic advances enabled in vitro pIC<sub>50</sub> assays confirming the inhibitory potency of the synthesized analogues. Lastly, this route was applied to the synthesis of novel <sup>18</sup>F-labeled ACE2 inhibitors for PET imaging applications.

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Publication Details

Journal
The Journal of Organic Chemistry
Published
2025-07-21
DOI
https://doi.org/10.1021/acs.joc.5c00918
Citations
2
Primary Topic
Computational Drug Discovery Methods
Type
article
Field-Weighted Citation Impact
3.01

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article

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

Andreas Bender, Gianluca Destro, Joseph Ford, Sebastiano Ortalli et al.
2 citations
The Journal of Organic Chemistry
Computational Drug Discovery Methods
3.01
article

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

Andreas Bender, Gianluca Destro, Joseph Ford, Sebastiano Ortalli, Véronique Gouverneur, Jieyu He, Morgan Thomas, Franklin I. Aigbirhio, Layla Hosseini-Gerami, Xiaoyun Wang, Zijun Chen, Stephen Thompson
article en
2 citations

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 <i>in silico</i> docking predictions. These synthetic advances enabled in vitro pIC<sub>50</sub> assays confirming the inhibitory potency of the synthesized analogues. Lastly, this route was applied to the synthesis of novel <sup>18</sup>F-labeled ACE2 inhibitors for PET imaging applications.

The Journal of Organic ChemistryVol. 90(30)
Khalifa University of Science and Technology (AE), University of Cambridge (GB), Babeș-Bolyai University (RO), University of Oxford (GB), Imaging, Brain, and Neuropsychiatry (FR), Centre of Excellence in Molecular Biology (PK), Star Center (US), Imaging Center (US)
Cancer Research UK, Medical Research Council, Engineering and Physical Sciences Research Council, NIHR Cambridge Biomedical Research Centre, H2020 European Research Council
Clean water and sanitation
Openalex Percentile: Top 8%
Computational Drug Discovery Methods
3.01
DOIOpen Access PDFOpenAlex
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