Considerations in Compound Database Preparation“Hidden” Impact on Virtual Screening Results

2005 ◽  
Vol 45 (6) ◽  
pp. 1908-1919 ◽  
Author(s):  
Andrew J. S. Knox ◽  
Mary J. Meegan ◽  
Giorgio Carta ◽  
David G. Lloyd
Keyword(s):  
Virtual Screening ◽  
Compound Database

Discovering Potassium Channel Blockers from Synthetic Compound Database by Using Structure-Based Virtual Screening in Conjunction with Electrophysiological Assay

2007 ◽  
Vol 50 (1) ◽  
pp. 83-93 ◽  
Author(s):  
Hong Liu ◽  
Zhao-Bing Gao ◽  
Zhiyi Yao ◽  
Suxin Zheng ◽  
Yang Li ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Potassium Channel ◽  
Channel Blockers ◽  
Synthetic Compound ◽  
Potassium Channel Blockers ◽  
Compound Database

Identification and characterization of novel sodium/potassium-ATPase inhibitors by virtual screening of a compound database

2007 ◽  
Vol 15 (18) ◽  
pp. 6062-6070 ◽  
Author(s):  
David T. Stanton ◽  
Julie Ankenbauer ◽  
David Rothgeb ◽  
Matthew Draper ◽  
Stefan Paula
Keyword(s):  
Virtual Screening ◽  
Sodium Potassium ◽  
Atpase Inhibitors ◽  
Compound Database ◽  
Potassium Atpase ◽  
Identification And Characterization

scholarly journals Identification of the Beer Component Hordenine as Food-Derived Dopamine D2 Receptor Agonist by Virtual Screening a 3D Compound Database

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Thomas Sommer ◽  
Harald Hübner ◽  
Ahmed El Kerdawy ◽  
Peter Gmeiner ◽  
Monika Pischetsrieder ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Receptor Agonist ◽  
Dopamine D2 Receptor ◽  
D2 Receptor ◽  
Dopamine D2 ◽  
Compound Database ◽  
D2 Receptor Agonist

scholarly journals Structure-Based Virtual Screening and Molecular Dynamics Simulation to Identify Potential SARS-CoV-2 Spike Receptor Inhibitors from Natural Compound Database

2021 ◽  
Vol 55 (5) ◽  
pp. 441-453
Author(s):  
Arkadeep Sarkar ◽  
Debanjan Sen ◽  
Ashutosh Sharma ◽  
Ravi Kumar Muttineni ◽  
Sudhan Debnath
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Virtual Screening ◽  
Natural Compound ◽  
Dynamics Simulation ◽  
Compound Database

Discovery of drug‐like acetylcholinesterase inhibitors by rapid virtual screening of a 6.9 million compound database

2021 ◽  
Author(s):  
Jared A. Miles ◽  
Jia Hui Ng ◽  
B. Yogi Sreenivas ◽  
Charlotte Courageux ◽  
Alexandre Igert ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Acetylcholinesterase Inhibitors ◽  
Compound Database

scholarly journals Structure-based virtual screening and characterization of a novel IL-6 antagonistic compound from synthetic compound database

2016 ◽  
Vol Volume 10 ◽  
pp. 4091-4100 ◽  
Author(s):  
Jing Wang ◽  
Chunxia Qiao ◽  
He Xiao ◽  
Zhou Lin ◽  
Yan Li ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Synthetic Compound ◽  
Compound Database

Search for cannabinoid receptor 1 antagonists using structure-based virtual screening: identification of natural product hits

Planta Medica ◽  
2014 ◽  
Vol 80 (10) ◽  
Author(s):  
P Pandey ◽  
KK Roy ◽  
H Liu ◽  
KM Elokely ◽  
S Pettaway ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Natural Product ◽  
Cannabinoid Receptor ◽  
Cannabinoid Receptor 1

Discovery of Antibacterial Agents Inhibiting the Energy-Coupling Factor (ECF) Transporters by Structure-Based Virtual Screening

2020 ◽  
Author(s):  
Eleonora Diamanti ◽  
Inda Setyawati ◽  
Spyridon Bousis ◽  
leticia mojas ◽  
lotteke Swier ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Antibacterial Agents ◽  
Antimicrobial Agents ◽  
Energy Coupling ◽  
Coupling Factor ◽  
Design Synthesis ◽  
Screening Design ◽  
Starting Point ◽  
Wide Range ◽  
Vitamin Uptake

Here, we report on the virtual screening, design, synthesis and structure–activity relationships (SARs) of the first class of selective, antibacterial agents against the energy-coupling factor (ECF) transporters. The ECF transporters are a family of transmembrane proteins involved in the uptake of vitamins in a wide range of bacteria. Inhibition of the activity of these proteins could reduce the viability of pathogens that depend on vitamin uptake. Because of their central role in the metabolism of bacteria and their absence in humans, ECF transporters are novel potential antimicrobial targets to tackle infection. The hit compound’s metabolic and plasma stability, the potency (20, MIC Streptococcus pneumoniae = 2 µg/mL), the absence of cytotoxicity and a lack of resistance development under the conditions tested here suggest that this scaffold may represent a promising starting point for the development of novel antimicrobial agents with an unprecedented mechanism of action.<br>

Dose COVID-19 Uncovered a New Feature of Metronidazole Drug?

2020 ◽  
Author(s):  
Mohammad Seyedhamzeh ◽  
Bahareh Farasati Far ◽  
Mehdi Shafiee Ardestani ◽  
Shahrzad Javanshir ◽  
Fatemeh Aliabadi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Active Sites ◽  
Initial Plasma ◽  
New Feature ◽  
Metronidazole Benzoate ◽  
Global Health Problem ◽  
A Current ◽  
Pro Inflammatory Cytokines

Studies of coronavirus disease 2019 (COVID-19) as a current global health problem shown the initial plasma levels of most pro-inflammatory cytokines increased during the infection, which leads to patient countless complications. Previous studies also demonstrated that the metronidazole (MTZ) administration reduced related cytokines and improved treatment in patients. However, the effect of this drug on cytokines has not been determined. In the present study, the interaction of MTZ with cytokines was investigated using molecular docking as one of the principal methods in drug discovery and design. According to the obtained results, the IL12-metronidazole complex is more stable than other cytokines, and an increase in the surface and volume leads to prevent to bind to receptors. Moreover, ligand-based virtual screening of several libraries showed metronidazole phosphate, metronidazole benzoate, 1-[1-(2-Hydroxyethyl)-5- nitroimidazol-2-yl]-N-methylmethanimine oxide, acyclovir, and tetrahydrobiopterin (THB or BH4) like MTZ by changing the surface and volume prevents binding IL-12 to the receptor. Finally, the inhibition of the active sites of IL-12 occurred by modifying the position of the methyl and hydroxyl functional groups in MTZ. <br>

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