A Second Opportunity for the Peptide-Based Analogues with γ-Lactam at the P1 Position: Human Cathepsin S Inhibition Article Swipe
Santo Previti
,
Nunzio Iraci
,
Elsa Calcaterra
,
Roberta Ettari
,
Maria Zappalà
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.3390/ph18101462
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.3390/ph18101462
Background/Objectives: SARS-CoV-2 pandemic led to the identification of peptide-based main protease (Mpro) inhibitors. The overwhelming majority of them carry an electrophilic warhead and a γ-lactam at the P1 position. During the selectivity assessment of an in-house Michael acceptors targeting SARS-CoV-2 Mpro, we unexpectedly observed a significant inhibition of human cathepsin S (hCatS). Methods: The biological investigation of three compounds (i.e., SPR38, SPR39, and SPR41) against hCatS was performed. The binding mode of SPRs was investigated by docking and molecular dynamics simulations. Results: Biological investigation has corroborated that hCatS is sensitive to peptide-based analogues harbouring γ-lactam at the P1 position and a vinyl methyl ketone warhead. In silico studies revealed that despite being solvent exposed, the γ-lactam at P1 might be involved in water-mediated H-bonds that could be optimized to gain inhibition potency and selectivity. Conclusions: The molecules repurposing of peptide-based SARS-CoV-2 Mpro inhibitors carrying the γ-lactam at the P1 site could pave the way for the identification of novel potent and selective hCatS ligands.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/ph18101462
- https://www.mdpi.com/1424-8247/18/10/1462/pdf?version=1759065746
- OA Status
- gold
- References
- 52
- OpenAlex ID
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https://openalex.org/W4414612664Canonical identifier for this work in OpenAlex
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https://doi.org/10.3390/ph18101462Digital Object Identifier
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A Second Opportunity for the Peptide-Based Analogues with γ-Lactam at the P1 Position: Human Cathepsin S InhibitionWork title
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articleOpenAlex work type
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enPrimary language
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2025Year of publication
- Publication date
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2025-09-28Full publication date if available
- Authors
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Santo Previti, Nunzio Iraci, Elsa Calcaterra, Roberta Ettari, Maria ZappalàList of authors in order
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https://doi.org/10.3390/ph18101462Publisher landing page
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https://www.mdpi.com/1424-8247/18/10/1462/pdf?version=1759065746Direct link to full text PDF
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://www.mdpi.com/1424-8247/18/10/1462/pdf?version=1759065746Direct OA link when available
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0Total citation count in OpenAlex
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52Number of works referenced by this work
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| abstract_inverted_index.being | 111 |
| abstract_inverted_index.carry | 18 |
| abstract_inverted_index.could | 125, 150 |
| abstract_inverted_index.hCatS | 65, 87, 162 |
| abstract_inverted_index.human | 48 |
| abstract_inverted_index.might | 118 |
| abstract_inverted_index.novel | 158 |
| abstract_inverted_index.three | 57 |
| abstract_inverted_index.vinyl | 101 |
| abstract_inverted_index.(Mpro) | 11 |
| abstract_inverted_index.(i.e., | 59 |
| abstract_inverted_index.During | 29 |
| abstract_inverted_index.SPR38, | 60 |
| abstract_inverted_index.SPR39, | 61 |
| abstract_inverted_index.SPR41) | 63 |
| abstract_inverted_index.ketone | 103 |
| abstract_inverted_index.methyl | 102 |
| abstract_inverted_index.potent | 159 |
| abstract_inverted_index.silico | 106 |
| abstract_inverted_index.H-bonds | 123 |
| abstract_inverted_index.Michael | 36 |
| abstract_inverted_index.against | 64 |
| abstract_inverted_index.binding | 69 |
| abstract_inverted_index.despite | 110 |
| abstract_inverted_index.docking | 76 |
| abstract_inverted_index.potency | 131 |
| abstract_inverted_index.solvent | 112 |
| abstract_inverted_index.studies | 107 |
| abstract_inverted_index.warhead | 21 |
| abstract_inverted_index.(hCatS). | 51 |
| abstract_inverted_index.Methods: | 52 |
| abstract_inverted_index.Results: | 81 |
| abstract_inverted_index.carrying | 143 |
| abstract_inverted_index.dynamics | 79 |
| abstract_inverted_index.exposed, | 113 |
| abstract_inverted_index.in-house | 35 |
| abstract_inverted_index.involved | 120 |
| abstract_inverted_index.ligands. | 163 |
| abstract_inverted_index.majority | 15 |
| abstract_inverted_index.observed | 43 |
| abstract_inverted_index.pandemic | 2 |
| abstract_inverted_index.position | 98 |
| abstract_inverted_index.protease | 10 |
| abstract_inverted_index.revealed | 108 |
| abstract_inverted_index.warhead. | 104 |
| abstract_inverted_index.acceptors | 37 |
| abstract_inverted_index.analogues | 92 |
| abstract_inverted_index.cathepsin | 49 |
| abstract_inverted_index.compounds | 58 |
| abstract_inverted_index.molecular | 78 |
| abstract_inverted_index.molecules | 136 |
| abstract_inverted_index.optimized | 127 |
| abstract_inverted_index.position. | 28 |
| abstract_inverted_index.selective | 161 |
| abstract_inverted_index.sensitive | 89 |
| abstract_inverted_index.targeting | 38 |
| abstract_inverted_index.γ-lactam | 24, 94, 115, 145 |
| abstract_inverted_index.Biological | 82 |
| abstract_inverted_index.SARS-CoV-2 | 1, 39, 140 |
| abstract_inverted_index.assessment | 32 |
| abstract_inverted_index.biological | 54 |
| abstract_inverted_index.harbouring | 93 |
| abstract_inverted_index.inhibition | 46, 130 |
| abstract_inverted_index.inhibitors | 142 |
| abstract_inverted_index.performed. | 67 |
| abstract_inverted_index.inhibitors. | 12 |
| abstract_inverted_index.repurposing | 137 |
| abstract_inverted_index.selectivity | 31 |
| abstract_inverted_index.significant | 45 |
| abstract_inverted_index.Conclusions: | 134 |
| abstract_inverted_index.corroborated | 85 |
| abstract_inverted_index.investigated | 74 |
| abstract_inverted_index.overwhelming | 14 |
| abstract_inverted_index.selectivity. | 133 |
| abstract_inverted_index.simulations. | 80 |
| abstract_inverted_index.unexpectedly | 42 |
| abstract_inverted_index.electrophilic | 20 |
| abstract_inverted_index.investigation | 55, 83 |
| abstract_inverted_index.peptide-based | 8, 91, 139 |
| abstract_inverted_index.identification | 6, 156 |
| abstract_inverted_index.water-mediated | 122 |
| abstract_inverted_index.Background/Objectives: | 0 |
| cited_by_percentile_year | |
| corresponding_author_ids | https://openalex.org/A5043851453 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 5 |
| corresponding_institution_ids | https://openalex.org/I112862951 |
| citation_normalized_percentile.value | 0.4373634 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |