scholarly journals In silico modeling of toluene binding site in the pore of voltage-gate sodium channel

2009 ◽  
Vol Volume 2 ◽  
pp. 1-2 ◽  
Author(s):  
Eduardo M. Salinas-Stefanon
Keyword(s):  
Sodium Channel ◽  
Binding Site ◽  
In Silico ◽  
Voltage Gate

scholarly journals Modifications on the Tetrahydroquinoline Scaffold Targeting a Phenylalanine Cluster on GPER as Antiproliferative Compounds against Renal, Liver and Pancreatic Cancer Cells

2021 ◽  
Vol 14 (1) ◽  
pp. 49
Author(s):  
David Méndez-Luna ◽  
Loreley Araceli Morelos-Garnica ◽  
Juan Benjamín García-Vázquez ◽  
Martiniano Bello ◽  
Itzia Irene Padilla-Martínez ◽  
...  
Keyword(s):  
Binding Site ◽  
Cell Lines ◽  
Cancer Cell ◽  
Inhibitory Activity ◽  
In Silico ◽  
Cancer Cell Lines ◽  
Pancreatic Cancer Cells ◽  
Growth Inhibitory ◽  
Growth Inhibitory Activity ◽  
New Compounds

The implementation of chemo- and bioinformatics tools is a crucial step in the design of structure-based drugs, enabling the identification of more specific and effective molecules against cancer without side effects. In this study, three new compounds were designed and synthesized with suitable absorption, distribution, metabolism, excretion and toxicity (ADME-tox) properties and high affinity for the G protein-coupled estrogen receptor (GPER) binding site by in silico methods, which correlated with the growth inhibitory activity tested in a cluster of cancer cell lines. Docking and molecular dynamics (MD) simulations accompanied by a molecular mechanics/generalized Born surface area (MMGBSA) approach yielded the binding modes and energetic features of the proposed compounds on GPER. These in silico studies showed that the compounds reached the GPER binding site, establishing interactions with a phenylalanine cluster (F206, F208 and F278) required for GPER molecular recognition of its agonist and antagonist ligands. Finally, a 3-(4,5-dimethylthiazol-2-yl)2,5-diphenyltetrazolium bromide (MTT) assay showed growth inhibitory activity of compounds 4, 5 and 7 in three different cancer cell lines—MIA Paca-2, RCC4-VA and Hep G2—at micromolar concentrations. These new molecules with specific chemical modifications of the GPER pharmacophore open up the possibility of generating new compounds capable of reaching the GPER binding site with potential growth inhibitory activities against nonconventional GPER cell models.

scholarly journals Synthesis, Characterization, and Preliminary In Vitro Cytotoxic Evaluation of a Series of 2-Substituted Benzo [d] [1,3] Azoles

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2780
Author(s):  
Ozvaldo Linares-Anaya ◽  
Alcives Avila-Sorrosa ◽  
Francisco Díaz-Cedillo ◽  
Luis Ángel Gil-Ruiz ◽  
José Correa-Basurto ◽  
...  
Keyword(s):  
Binding Site ◽  
In Silico ◽  
Cytotoxic Effect ◽  
Human Cancer ◽  
Cytotoxic Activities ◽  
Human Cancer Cell ◽  
Inhibitory Effects ◽  
Reference Drug ◽  
Human Cancer Cell Lines

A series of benzo [d] [1,3] azoles 2-substituted with benzyl- and allyl-sulfanyl groups were synthesized, and their cytotoxic activities were in vitro evaluated against a panel of six human cancer cell lines. The results showed that compounds BTA-1 and BMZ-2 have the best inhibitory effects, compound BMZ-2 being comparable in some cases with the reference drug tamoxifen and exhibiting a low cytotoxic effect against healthy cells. In silico molecular coupling studies at the tamoxifen binding site of ERα and GPER receptors revealed affinity and the possible mode of interaction of both compounds BTA-1 and BMZ-2.

Hyperkalemic periodic paralysis aggravated by voltage - gate sodium channel blocker antiepileptic drug?

2020 ◽  
Vol 139 ◽  
pp. 109683 ◽  
Author(s):  
S. Zukić ◽  
O. Sinanović ◽  
M. Alečković-Halilović ◽  
R. Hodžić ◽  
L. Kovačević ◽  
...  
Keyword(s):  
Sodium Channel ◽  
Antiepileptic Drug ◽  
Channel Blocker ◽  
Periodic Paralysis ◽  
Sodium Channel Blocker ◽  
Hyperkalemic Periodic Paralysis ◽  
Voltage Gate

scholarly journals In Silico Optimization of Atrial Fibrillation-Selective Sodium Channel Blocker Pharmacodynamics

2012 ◽  
Vol 102 (5) ◽  
pp. 951-960 ◽  
Author(s):  
Martin Aguilar-Shardonofsky ◽  
Edward J. Vigmond ◽  
Stanley Nattel ◽  
Philippe Comtois
Keyword(s):  
Atrial Fibrillation ◽  
Sodium Channel ◽  
In Silico ◽  
Channel Blocker ◽  
Sodium Channel Blocker

scholarly journals An in silico approach to primaquine binding to Trp756 in the external vestibule of sodium channel Nav 1.4

2011 ◽  
pp. 41
Author(s):  
Eduardo M. Salinas-Stefanon ◽  
Thomas Scior ◽  
Angel A. Islas ◽  
Evelyn Martínez-Morales ◽  
Karina Cuanalo-Contreras ◽  
...  
Keyword(s):  
Sodium Channel ◽  
In Silico
Sign in / Sign up

Export Citation Format

Share Document