Low Basicity as a Characteristic for Atypical Ligands of Serotonin Receptor 5-HT2.
Animals
Binding Sites
Databases, Pharmaceutical
Drug Discovery
/ methods
Humans
Ligands
Models, Molecular
Molecular Docking Simulation
Molecular Structure
Receptors, Serotonin, 5-HT2
/ chemistry
Serotonin 5-HT2 Receptor Agonists
/ chemistry
Serotonin 5-HT2 Receptor Antagonists
/ chemistry
Structure-Activity Relationship
G protein-coupled receptors
docking
nonbasic ligands
serotonin receptors
structure-based drug design
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
21 Jan 2021
21 Jan 2021
Historique:
received:
30
12
2020
revised:
15
01
2021
accepted:
16
01
2021
entrez:
26
1
2021
pubmed:
27
1
2021
medline:
7
9
2021
Statut:
epublish
Résumé
Serotonin receptors are extensively examined by academic and industrial researchers, due to their vital roles, which they play in the organism and constituting therefore important drug targets. Up to very recently, it was assumed that the basic nitrogen in compound structure is a necessary component to make it active within this receptor system. Such nitrogen interacts in its protonated form with the aspartic acid from the third transmembrane helix (D3x32) forming a hydrogen bond tightly fitting the ligand in the protein binding site. However, there are several recent studies that report strong serotonin receptor affinity also for compounds without a basic moiety in their structures. In the study, we carried out a comprehensive in silico analysis of the low-basicity phenomenon of the selected serotonin receptor ligands. We focused on the crystallized representatives of the proteins of 5-HT
Identifiants
pubmed: 33494248
pii: ijms22031035
doi: 10.3390/ijms22031035
pmc: PMC7864501
pii:
doi:
Substances chimiques
Ligands
0
Receptors, Serotonin, 5-HT2
0
Serotonin 5-HT2 Receptor Agonists
0
Serotonin 5-HT2 Receptor Antagonists
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Narodowe Centrum Nauki
ID : SONATINA 2018/28/C/NZ7/00145
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