RSC Medicinal Chemistry · 2020 · 16 citations · 47 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryEnzymologyEnzyme InhibitionMacrocyclic Drug DesignPeptide ChemistryPeptide Drug DiscoveryPeptidomimetic DesignProteolytic EnzymesMacrocyclic CompoundsMacrocyclic PeptidesMacrocyclic PeptidomimeticsPeptide Analogue DesignPeptide MacrocyclizationPeptide Medicinal ChemistryPeptidomimetic MacrocyclesStructure-based Peptidomimetics
) with the linear interaction energy (LIE) method and free energy perturbation (FEP) method showed good general agreement with the observed inhibitory potency. Experimental and calculated data highlight the cumulative importance of an intact N-terminal peptide, the specific nature of the macrocycle, the phenolic oxygen and the C-terminal functionality.
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