---
res:
  bibo_abstract:
  - <jats:p>Covalent peptidomimetic protease inhibitors have gained a lot of attention
    in drug development in recent years. They are designed to covalently bind the
    catalytically active amino acids through electrophilic groups called warheads.
    Covalent inhibition has an advantage in terms of pharmacodynamic properties but
    can also bear toxicity risks due to non-selective off-target protein binding.
    Therefore, the right combination of a reactive warhead with a well-suited peptidomimetic
    sequence is of great importance. Herein, the selectivities of well-known warheads
    combined with peptidomimetic sequences suited for five different proteases were
    investigated, highlighting the impact of both structure parts (warhead and peptidomimetic
    sequence) for affinity and selectivity. Molecular docking gave insights into the
    predicted binding modes of the inhibitors inside the binding pockets of the different
    enzymes. Moreover, the warheads were investigated by NMR and LC-MS reactivity
    assays against serine/threonine and cysteine nucleophile models, as well as by
    quantum mechanics simulations.</jats:p>@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Patrick
      foaf_name: Müller, Patrick
      foaf_surname: Müller
  - foaf_Person:
      foaf_givenName: Mergim
      foaf_name: Meta, Mergim
      foaf_surname: Meta
  - foaf_Person:
      foaf_givenName: Jan Laurenz
      foaf_name: Meidner, Jan Laurenz
      foaf_surname: Meidner
  - foaf_Person:
      foaf_givenName: Marvin
      foaf_name: Schwickert, Marvin
      foaf_surname: Schwickert
  - foaf_Person:
      foaf_givenName: Jessica
      foaf_name: Meyr, Jessica
      foaf_surname: Meyr
  - foaf_Person:
      foaf_givenName: Kevin
      foaf_name: Schwickert, Kevin
      foaf_surname: Schwickert
  - foaf_Person:
      foaf_givenName: Christian
      foaf_name: Kersten, Christian
      foaf_surname: Kersten
  - foaf_Person:
      foaf_givenName: Collin
      foaf_name: Zimmer, Collin
      foaf_surname: Zimmer
  - foaf_Person:
      foaf_givenName: Stefan Josef
      foaf_name: Hammerschmidt, Stefan Josef
      foaf_surname: Hammerschmidt
  - foaf_Person:
      foaf_givenName: Ariane
      foaf_name: Frey, Ariane
      foaf_surname: Frey
  - foaf_Person:
      foaf_givenName: Albin
      foaf_name: Lahu, Albin
      foaf_surname: Lahu
  - foaf_Person:
      foaf_givenName: Sergio
      foaf_name: de la Hoz-Rodríguez, Sergio
      foaf_surname: de la Hoz-Rodríguez
  - foaf_Person:
      foaf_givenName: Laura
      foaf_name: Agost-Beltrán, Laura
      foaf_surname: Agost-Beltrán
  - foaf_Person:
      foaf_givenName: Santiago
      foaf_name: Rodríguez, Santiago
      foaf_surname: Rodríguez
  - foaf_Person:
      foaf_givenName: Kira
      foaf_name: Diemer, Kira
      foaf_surname: Diemer
  - foaf_Person:
      foaf_givenName: Wilhelm
      foaf_name: Neumann, Wilhelm
      foaf_surname: Neumann
  - foaf_Person:
      foaf_givenName: Florenci V.
      foaf_name: Gonzàlez, Florenci V.
      foaf_surname: Gonzàlez
  - foaf_Person:
      foaf_givenName: Bernd
      foaf_name: Engels, Bernd
      foaf_surname: Engels
  - foaf_Person:
      foaf_givenName: Tanja
      foaf_name: Schirmeister, Tanja
      foaf_surname: Schirmeister
  bibo_doi: 10.3390/ijms24087226
  bibo_issue: '8'
  bibo_volume: 24
  dct_date: 2023^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/1422-0067
  dct_language: eng
  dct_publisher: MDPI AG@
  dct_subject:
  - Inorganic Chemistry
  - Organic Chemistry
  - Physical and Theoretical Chemistry
  - Computer Science Applications
  - Spectroscopy
  - Molecular Biology
  - General Medicine
  - Catalysis
  dct_title: Investigation of the Compatibility between Warheads and Peptidomimetic
    Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study@
...