Planarity or Nonplanarity: Modulating Guanidine Derivatives as α

Electrons Guanidine / chemistry Hydrophobic and Hydrophilic Interactions Ligands Models, Molecular Molecular Conformation Receptors, Adrenergic, alpha-2 / chemistry Solubility Thermodynamics

Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
28 05 2019
Historique:
pubmed: 19 3 2019
medline: 24 7 2020
entrez: 19 3 2019
Statut: ppublish

Résumé

A theoretical study has been carried out at the M062X/6-311++G(d,p) computational level to search for a rationale on ligands' affinity toward α

Identifiants

DOI: 10.1021/acs.jcim.9b00140 PMID: 30879296
pubmed: 30879296
doi: 10.1021/acs.jcim.9b00140
doi:

Substances chimiques

Ligands 0
Receptors, Adrenergic, alpha-2 0
Guanidine JU58VJ6Y3B

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

2479-2486

Auteurs

Cristina Trujillo (C)

School of Chemistry , Trinity College Dublin , 152-160 Pearse Street , Dublin 2 , Ireland.
ORCID: 0000-0001-9178-5146

Aoife Flood (A)

School of Chemistry , Trinity College Dublin , 152-160 Pearse Street , Dublin 2 , Ireland.

Goar Sánchez-Sanz (G)

Irish Centre of High-End Computing, Grand Canal Quay, Dublin 2 , Ireland.
ORCID: 0000-0002-1390-4004

Brendan Twamley (B)

School of Chemistry , Trinity College Dublin , 152-160 Pearse Street , Dublin 2 , Ireland.

Isabel Rozas (I)

School of Chemistry , Trinity College Dublin , 152-160 Pearse Street , Dublin 2 , Ireland.
ORCID: 0000-0002-6658-6038

Articles similaires

Mouse α-synuclein fibrils are structurally and functionally distinct from human fibrils associated with Lewy body diseases.

Arpine Sokratian, Ye Zhou, Meltem Tatli et al.
1.00
alpha-Synuclein Humans Animals Mice Lewy Body Disease

A head-to-head comparison of MM/PBSA and MM/GBSA in predicting binding affinities for the CB

Mei Qian Yau, Clarence W Y Liew, Jing Hen Toh et al.
1.00
Receptor, Cannabinoid, CB1 Ligands Molecular Dynamics Simulation Protein Binding Thermodynamics

Mutational analysis of Phanerochaete chrysosporium´s purine transporter.

Mariana Barraco-Vega, Manuel Sanguinetti, Gabriela da Rosa et al.
1.00
Phanerochaete Fungal Proteins Purines Aspergillus nidulans DNA Mutational Analysis

Structural basis for molecular assembly of fucoxanthin chlorophyll

Koji Kato, Yoshiki Nakajima, Jian Xing et al.
1.00
Diatoms Photosystem I Protein Complex Chlorophyll Binding Proteins Cryoelectron Microscopy Light-Harvesting Protein Complexes

Classifications MeSH

questionsmedicales.fr › Phénomènes physiques › Phénomènes magnétiques › Phénomènes électromagnétiques › Électrons › Planarity or Nonplanarity: Modulating...
questionsmedicales.fr › Composés chimiques organiques › Amidines › Guanidines › Guanidine › Planarity or Nonplanarity: Modulating...
questionsmedicales.fr › Phénomènes chimiques › Interactions hydrophobes et hydrophiles › Planarity or Nonplanarity: Modulating...
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Produits chimiques de laboratoire › Ligands › Planarity or Nonplanarity: Modulating...
questionsmedicales.fr › Techniques d'investigation › Modèles théoriques › Modèles moléculaires › Planarity or Nonplanarity: Modulating...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Planarity or Nonplanarity: Modulating...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines membranaires › Récepteurs de surface cellulaire › Récepteurs aux neuromédiateurs › Récepteurs catécholaminergiques › Récepteurs adrénergiques › Récepteurs alpha-adrénergiques › Récepteurs alpha-2 adrénergiques › Planarity or Nonplanarity: Modulating...
questionsmedicales.fr › Phénomènes chimiques › Solubilité › Planarity or Nonplanarity: Modulating...
questionsmedicales.fr › Phénomènes physiques › Thermodynamique › Planarity or Nonplanarity: Modulating...