Linker Modification Enables Control of Key Functional Group Orientation in Macrocycles

Linker Modification Enables Control of Key Functional Group Orientation in Macrocycles

Macrocycles are promising drug modalities that can enable unique ways of conformational preorganization, but how even minor modifications to a macrocyclic scaffold influence the conformational preorganization remains poorly understood. Here, we show how macrocyclization and further derivatization of...

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Hlavní autor: Christian Brudy (19468152) (author)
Další autoři: Enrico Ruijsenaars (13889916) (author), Christian Meyners (7354283) (author), Wisely O. Sugiarto (22669618) (author), Hanaa Achaq (22669621) (author), Moritz Spiske (19468155) (author), Vanessa Buffa (14614045) (author), Margherita Springer (14614048) (author), Maximilian Repity (22669624) (author), Arjen Weller (13763995) (author), Undine Haferkamp (10266529) (author), Ole Pless (4864297) (author), Patricia Muschong (22669627) (author), Dominik Miltner (22669630) (author), Mario Mezler (5523578) (author), Mathias V. Schmidt (14614051) (author), Sereina Riniker (1450804) (author), Felix Hausch (383326) (author)
Vydáno: 2025
Témata:
Biophysics
Biochemistry
Medicine
Molecular Biology
Neuroscience
Pharmacology
Biotechnology
Space Science
Biological Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
resolution cocrystal structures
molecular dynamics simulations
macrocyclic scaffold influence
human stress response
good brain permeability
exposed methyl group
even minor modifications
enable unique ways
enable desired properties
binding protein 51
small linker variations
key carbonyl group
promising drug modalities
improve binding affinity
improve affinity
linker region
key regulator
vivo profile
using high
plasma stability
nonmethylated analog
improved solubility
highly ligand
highly atom
fkbp51 ),
efficient manner
conformational preorganization
advantageous position
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