A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis. (Q45964324)

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English	A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis.	scientific article

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scholarly article

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31 January 2020

A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis (English)

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31 January 2020

molecular design

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cannabinoid receptor

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1

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31 January 2020

Thomas Mavromoustakos

5

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31 January 2020

Panagiotis Zoumpoulakis

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31 January 2020

Catherine Koukoulitsa

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Catherine Koukoulitsa

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31 January 2020

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Manthos G Papadopoulos

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31 January 2020

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18 June 2009

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31 January 2020

Molecular Diversity

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31 January 2020

14

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31 January 2020

2

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31 January 2020

257-276

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31 January 2020

Antigenicity and conformational analysis of the Zn(2+)-binding sites of two Zn(2+)-metalloproteases: Leishmania gp63 and mammalian endopeptidase-24.11.

1 reference

https://api.crossref.org/works/10.1007%2FS11030-009-9166-4

21 January 2018

GROMACS 3.0: a package for molecular simulation and trajectory analysis

1 reference

https://api.crossref.org/works/10.1007%2FS11030-009-9166-4

21 January 2018

Small angle x-ray diffraction studies on the topography of cannabinoids in synaptic plasma membranes

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Conformation of angiotensin II. Evidence for a specific hydrogen bonded conformation

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

PRODRG: a tool for high-throughput crystallography of protein-ligand complexes

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Simultaneous determination of bioactive conformations and alignment rules by multi-way PLS modeling

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Rusting of the Lock and Key Model for Protein-Ligand Binding

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Angiotensin II conformations. Infrared and raman studies

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Analysis of the in vitro antiviral activity of certain ribonucleosides against parainfluenza virus using a novel computer aided receptor modeling procedure

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The conformation of (-) 8 alpha and (-) 8 beta-hydroxy-delta 9-tetrahydrocannabinols and their interactions with model membranes

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Amphipathic interactions of cannabinoids with membranes. A comparison between delta 8-THC and its O-methyl analog using differential scanning calorimetry, X-ray diffraction and solid state 2H-NMR.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Conformation and bioactivity. Design and discovery of novel antihypertensive drugs

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Pharmacophores for ligand recognition and activation/inactivation of the cannabinoid receptors

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The conformational properties of the highly selective cannabinoid receptor ligand CP-55,940

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Conformation of the central sequence of angiotensin II and analogs

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The application of 3D-QSAR studies for novel cannabinoid ligands substituted at the C1' position of the alkyl side chain on the structural requirements for binding to cannabinoid receptors CB1 and CB2.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structure elucidation and conformational properties of synthetic cannabinoids (-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hydroxy-6H-dibe nzo [b,d]pyranyl)-2-hexyl-1,3-dithiolane and its methylated analog.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Small angle X-ray diffraction and differential scanning calorimetric studies on O-methyl-(-)-delta 8-tetrahydrocannabinol and its 5' iodinated derivative in membrane bilayers

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Cannabinoid CB2/CB1 selectivity. Receptor modeling and automated docking analysis

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Side-chain flexibility in proteins upon ligand binding.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Setting up and running molecular dynamics simulations of membrane proteins

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

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Comparative molecular dynamics simulations of the potent synthetic classical cannabinoid ligand AMG3 in solution and at binding site of the CB1 and CB2 receptors

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Pharmacophoric requirements for cannabinoid side chains: multiple bond and C1'-substituted delta 8-tetrahydrocannabinols

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The difference between the CB(1) and CB(2) cannabinoid receptors at position 5.46 is crucial for the selectivity of WIN55212-2 for CB(2)

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Conformational studies on a diastereoisomeric pair of tricyclic nonclassical cannabinoids by NMR spectroscopy and computer molecular modeling

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

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On the use of LUDI to search the Fine Chemicals Directory for ligands of proteins of known three-dimensional structure

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Pharmacophoric requirements for the cannabinoid side chain. Probing the cannabinoid receptor subsite at C1'.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular modeling of A1 and A2A adenosine receptors: comparison of rhodopsin- and beta2-adrenergic-based homology models through the docking studies

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

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Combined 3D QSAR and molecular docking studies to reveal novel cannabinoid ligands with optimum binding activity

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The molecular basis of cannabinoid activity

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Differential membrane fluidization by active and inactive cannabinoid analogues

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

VMD: visual molecular dynamics

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Small angle X-ray diffraction studies of (-)-delta 8-tetrahydrocannabinol and its O-methyl analog in membranes

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Crystal structure of rhodopsin: A G protein-coupled receptor

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

GROMACS: fast, flexible, and free

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Conformational analysis of the prototype nonclassical cannabinoid CP-47,497, using 2D NMR and computer molecular modeling

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

WIN55212-2 docking to the CB1 cannabinoid receptor and multiple pathways for conformational induction

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The cannabinoid receptor: computer-aided molecular modeling and docking of ligand

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structure-activity relationships of cannabinoids: a joint CoMFA and pseudoreceptor modelling study

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

QSAR analysis of Delta(8)-THC analogues: relationship of side-chain conformation to cannabinoid receptor affinity and pharmacological potency

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structure-activity relationships in cannabinoids

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Homology model of the CB1 cannabinoid receptor: sites critical for nonclassical cannabinoid agonist interaction.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Topography of tetrahydrocannabinol in model membranes using neutron diffraction.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular dynamics simulations of lipid bilayers: major artifacts due to truncating electrostatic interactions.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Studies on the thermotropic effects of cannabinoids on phosphatidylcholine bilayers using differential scanning calorimetry and small angle X-ray diffraction

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Development of a 3D model for the human cannabinoid CB1 receptor.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structure of bovine rhodopsin in a trigonal crystal form.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Role of a conserved lysine residue in the peripheral cannabinoid receptor (CB2): evidence for subtype specificity

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Effects of cannabinoids in membrane bilayers containing cholesterol.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A Specific Cholesterol Binding Site Is Established by the 2.8 Å Structure of the Human β2-Adrenergic Receptor

1 reference

https://pubmed.ncbi.nlm.nih.gov/19536636

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1007/S11030-009-9166-4

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Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19536636%20AND%20SRC:MED&resulttype=core&format=json

31 January 2020

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Europe PubMed Central

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31 January 2020

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