2022
DOI: 10.1002/jccs.202200242
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Rational truncation, mutation, and halogenation of bradykinin neuropeptides as potent ACEII inhibitors by integrating molecular dynamics simulations, quantum mechanics calculations, and in vitro assays

Abstract: Human angiotensin‐converting enzyme‐ii (ACEII) is involved in the brain renin‐angiotensin system and plays a key role in angiotensin metabolism and neural regulation. Here, we systematically investigated the intermolecular interaction of ACEII with its natural inhibitor bradykinin neuropeptide (BNP) at molecular level and found that the residue importance increases from peptide N‐ to C‐terminus; the four C‐terminal residues accumulatively account for ~70% total binding potency for BNP∆N to ACEII, which represe… Show more

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Cited by 3 publications
(1 citation statement)
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“…The peptide binding affinities to ACE N-and C-domains were determined using fluorescence protocol referring to an experimental protocol modified from our previous works 53,54 with conditions corrected by a recent report. 55 The fluorescence was monitored as a function of increasing amounts of ACE domain proteins added to the labeled peptides in a buffer. Each assay was read three times and the values were averaged prior to analysis.…”
Section: Binding Affinity Analysismentioning
confidence: 99%
“…The peptide binding affinities to ACE N-and C-domains were determined using fluorescence protocol referring to an experimental protocol modified from our previous works 53,54 with conditions corrected by a recent report. 55 The fluorescence was monitored as a function of increasing amounts of ACE domain proteins added to the labeled peptides in a buffer. Each assay was read three times and the values were averaged prior to analysis.…”
Section: Binding Affinity Analysismentioning
confidence: 99%