Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding.
drug design
intermolecular interactions
local coupled cluster
local energy decomposition
molecular recognition
protein-ligand interactions
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
15 02 2021
15 02 2021
Historique:
received:
28
08
2020
revised:
30
10
2020
accepted:
02
11
2020
pubmed:
25
11
2020
medline:
15
9
2021
entrez:
24
11
2020
Statut:
ppublish
Résumé
Drug binding to a protein target is governed by a complex pattern of noncovalent interactions between the ligand and the residues in the protein's binding pocket. Here we introduce a generally applicable, parameter-free, computational method that allows for the identification, quantification, and analysis of the key ligand-residue interactions responsible for molecular recognition. Our strategy relies on Local Energy Decomposition analysis at the "gold-standard" coupled cluster DLPNO-CCSD(T) level. In the study case shown in this paper, nicotine and imidacloprid binding to the nicotinic acetylcholine receptor, our approach provides new insights into how individual amino acids in the active site determine sensitivity and selectivity of the ligands, extending and refining classical pharmacophore hypotheses. By inference, the method is applicable to any kind of host/guest interactions with potential applications in industrial biocatalysis and protein engineering.
Substances chimiques
Ligands
0
Neonicotinoids
0
Nicotinic Agonists
0
Nitro Compounds
0
Receptors, Nicotinic
0
imidacloprid
3BN7M937V8
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
293-302Informations de copyright
© 2020 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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