Fluorinated Protein-Ligand Complexes: A Computational Perspective.
J Phys Chem B
; 128(25): 5925-5934, 2024 Jun 27.
Article
de En
| MEDLINE
| ID: mdl-38886167
ABSTRACT
Fluorine is an element renowned for its unique properties. Its powerful capability to modulate molecular properties makes it an attractive substituent for protein binding ligands; however, the rational design of fluorination can be challenging with effects on interactions and binding energies being difficult to predict. In this Perspective, we highlight how computational methods help us to understand the role of fluorine in protein-ligand binding with a focus on molecular simulation. We underline the importance of an accurate force field, present fluoride channels as a showcase for biomolecular interactions with fluorine, and discuss fluorine specific interactions like the ability to form hydrogen bonds and interactions with aryl groups. We put special emphasis on the disruption of water networks and entropic effects.
Texte intégral:
1
Collection:
01-internacional
Base de données:
MEDLINE
Sujet principal:
Protéines
/
Halogénation
/
Liaison hydrogène
Langue:
En
Journal:
J Phys Chem B
/
J. phys. chem. B
/
The journal of physical chemistry. B (1997 : Online)
Sujet du journal:
QUIMICA
Année:
2024
Type de document:
Article
Pays d'affiliation:
Allemagne
Pays de publication:
États-Unis d'Amérique