A Quantum Chemical Deep-Dive into the π-π Interactions of 3-Methylindole and Its Halogenated Derivatives—Towards an Improved Ligand Design and Tryptophan Stacking

A Quantum Chemical Deep-Dive into the π-π Interactions of 3-Methylindole and Its Halogenated Derivatives—Towards an Improved Ligand Design and Tryptophan Stacking

Non-covalent π-π stacking interactions often play a key role in the stability of the secondary and tertiary structures of peptides and proteins, respectively, and can be a means of ensuring the binding of ligands within protein and enzyme binding sites. It is generally accepted that minor structural...

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Bibliographic Details
Main Authors: Ruben Van Lommel, Tom Bettens, Thomas M. A. Barlow, Jolien Bertouille, Steven Ballet, Frank De Proft
Format: Article
Language:English
Published: MDPI AG 2022-07-01
Series:Pharmaceuticals
Subjects:
π-π stacking
peptides
density functional theory
indoles
non-covalent interactions
Online Access:https://www.mdpi.com/1424-8247/15/8/935

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https://www.mdpi.com/1424-8247/15/8/935

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