Heteroaryl rings in peptide macrocycles

IV Smolyar, AK Yudin, VG Nenajdenko - Chemical reviews, 2019 - ACS Publications
This Review is devoted to the chemistry of macrocyclic peptides having heterocyclic
fragments in their structure. These motifs are present in many natural products and synthetic …

[HTML][HTML] Mechanisms of macromolecular protease inhibitors

CJ Farady, CS Craik - … : a European journal of chemical biology, 2010 - ncbi.nlm.nih.gov
Proteolytic enzymes are ubiquitous in all organisms and constitute 2–4% of the encoded
gene products. They are critical for diverse biological processes such as digestion, blood …

Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses …

F Chen, H Liu, H Sun, P Pan, Y Li, D Li… - Physical Chemistry …, 2016 - pubs.rsc.org
Understanding protein–protein interactions (PPIs) is quite important to elucidate crucial
biological processes and even design compounds that interfere with PPIs with …

Peptide backbone composition and protease susceptibility: impact of modification type, position, and tandem substitution

HM Werner, CC Cabalteja, WS Horne - ChemBioChem, 2016 - Wiley Online Library
The clinical utility of peptides is limited by their rapid degradation by endogenous proteases.
Modification of the peptide backbone can generate functional analogues with enhanced …

Monospecific inhibitors show that both mannan-binding lectin-associated serine protease-1 (MASP-1) and-2 are essential for lectin pathway activation and reveal …

D Héja, V Harmat, K Fodor, M Wilmanns, J Dobó… - Journal of Biological …, 2012 - ASBMB
The lectin pathway is an antibody-independent activation route of the complement system. It
provides immediate defense against pathogens and altered self-cells, but it also causes …

Arg236 in human chymotrypsin B2 (CTRB2) is a key determinant of high enzyme activity, trypsinogen degradation capacity, and protection against pancreatitis

BZ Németh, A Demcsák, A Micsonai, B Kiss… - … et Biophysica Acta (BBA …, 2022 - Elsevier
Pancreatic chymotrypsins (CTRs) are digestive proteases that in humans include CTRB1,
CTRB2, CTRC, and CTRL. The highly similar CTRB1 and CTRB2 are the products of gene …

Structure of an Fab–protease complex reveals a highly specific non-canonical mechanism of inhibition

CJ Farady, PF Egea, EL Schneider, MR Darragh… - Journal of molecular …, 2008 - Elsevier
The vast majority of protein protease inhibitors bind their targets in a substrate-like manner.
This is a robust and efficient mechanism of inhibition but, due to the highly conserved …

Pacifastin-related peptides: structural and functional characteristics of a family of serine peptidase inhibitors

B Breugelmans, G Simonet, V van Hoef, S Van Soest… - Peptides, 2009 - Elsevier
Members of the pacifastin family are serine peptidase inhibitors, found in arthropods and
have many members within different insect orders. Based on their structural characteristics …

Ex silico engineering of cystine-dense peptides yielding a potent bispecific T cell engager

ZR Crook, EJ Girard, GP Sevilla, MY Brusniak… - Science translational …, 2022 - science.org
Cystine-dense peptides (CDPs) are a miniprotein class that can drug difficult targets with
high affinity and low immunogenicity. Tools for their design, however, are not as developed …

Conformation Dependence of pKa:  Ab Initio and DFT Investigation of Histidine

P Hudáky, A Perczel - The Journal of Physical Chemistry A, 2004 - ACS Publications
Proton affinity and p K a values of N-formyl-l-histidinamide are found to vary as a function of
its backbone and/or side-chain orientation. Proton affinities between the cationic and neutral …