scholarly journals Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators

2016 ◽  
Vol 17 (9) ◽  
pp. 1508 ◽  
Author(s):  
Lucía Pérez-Regidor ◽  
Malik Zarioh ◽  
Laura Ortega ◽  
Sonsoles Martín-Santamaría
Keyword(s):  
Virtual Screening ◽  
Toll Like Receptor ◽  
Receptor Modulators ◽  
Screening Approaches

Discovery of New AKT1 Inhibitors by Combination of In silico Structure Based Virtual Screening Approaches and Biological Evaluations

2019 ◽  
Author(s):  
Filip Fratev ◽  
Denisse A. Gutierrez ◽  
Renato J. Aguilera ◽  
suman sirimulla
Keyword(s):  
Virtual Screening ◽  
Success Rate ◽  
Protein Interactions ◽  
In Silico ◽  
Biological Data ◽  
In Vitro Binding ◽  
Vitro Binding ◽  
Screening Protocol ◽  
Screening Approaches

AKT1 is emerging as a useful target for treating cancer. Herein, we discovered a new set of ligands that inhibit the AKT1, as shown by in vitro binding and cell line studies, using a newly designed virtual screening protocol that combines structure-based pharmacophore and docking screens. Taking together with the biological data, the combination of structure based pharamcophore and docking methods demonstrated reasonable success rate in identifying new inhibitors (60-70%) proving the success of aforementioned approach. A detail analysis of the ligand-protein interactions was performed explaining observed activities.<br>

Identification of novel potential cyclooxygenase-2 inhibitors using ligand- and structure-based virtual screening approaches

2021 ◽  
pp. 1-23
Author(s):  
Josiane V. Cruz ◽  
Silvana Giuliatti ◽  
Levy B. Alves ◽  
Raí C. Silva ◽  
Elenilze F. B. Ferreira ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Cyclooxygenase 2 ◽  
Cyclooxygenase 2 Inhibitors ◽  
Screening Approaches

Virtual screening approaches for the identification of non-lipid autotaxin inhibitors

2008 ◽  
Vol 16 (4) ◽  
pp. 1784-1795 ◽  
Author(s):  
Abby L. Parrill ◽  
Uniqua Echols ◽  
Tran Nguyen ◽  
Truc-Chi T. Pham ◽  
Adrienne Hoeglund ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Screening Approaches

Insilico studies on anthrax lethal factor inhibitors: Pharmacophore modeling and virtual screening approaches towards designing of novel inhibitors for a killer

2010 ◽  
Vol 29 (2) ◽  
pp. 256-265 ◽  
Author(s):  
Jyoti Roy ◽  
Uday Chandra Kumar ◽  
Pavan Kumar Machiraju ◽  
Ravi Kumar Muttineni ◽  
Suneel Kumar B.V.S ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Lethal Factor ◽  
Pharmacophore Modeling ◽  
Anthrax Lethal Factor ◽  
Screening Approaches

scholarly journals Correction: Materials space of solid-state electrolytes: unraveling chemical composition–structure–ionic conductivity relationships in garnet-type metal oxides using cheminformatics virtual screening approaches

2020 ◽  
Vol 22 (26) ◽  
pp. 15058-15058
Author(s):  
Natalia Kireeva ◽  
Vladislav S. Pervov
Keyword(s):  
Chemical Composition ◽  
Solid State ◽  
Ionic Conductivity ◽  
Virtual Screening ◽  
Metal Oxides ◽  
Chem Phys ◽  
Solid State Electrolytes ◽  
Composition Structure ◽  
Screening Approaches ◽  
Phys Chem Chem Phys

Correction for ‘Materials space of solid-state electrolytes: unraveling chemical composition–structure–ionic conductivity relationships in garnet-type metal oxides using cheminformatics virtual screening approaches’ by Natalia Kireeva et al., Phys. Chem. Chem. Phys., 2017, 19, 20904–20918, DOI: 10.1039/c7cp00518k.

Discovery of new AKT1 inhibitors by combination of in silico structure based virtual screening approaches and biological evaluations

2020 ◽  
Vol 39 (1) ◽  
pp. 368-377 ◽  
Author(s):  
Filip Fratev ◽  
Denisse A. Gutierrez ◽  
Renato J. Aguilera ◽  
Ashish Tyagi ◽  
Chendil Damodaran ◽  
...  
Keyword(s):  
Virtual Screening ◽  
In Silico ◽  
Screening Approaches

scholarly journals Toll-like receptor 2 antagonists identified through virtual screening and experimental validation

FEBS Journal ◽  
2017 ◽  
Vol 284 (14) ◽  
pp. 2264-2283 ◽  
Author(s):  
Prasannavenkatesh Durai ◽  
Hyeon-Jun Shin ◽  
Asma Achek ◽  
Hyuk-Kwon Kwon ◽  
Rajiv Gandhi Govindaraj ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Experimental Validation ◽  
Toll Like Receptor ◽  
Toll Like Receptor 2

scholarly journals Identification of novel bacterial urease inhibitors through molecular shape and structure based virtual screening approaches

RSC Advances ◽  
2020 ◽  
Vol 10 (27) ◽  
pp. 16061-16070
Author(s):  
Muhammad Imran ◽  
Saba Waqar ◽  
Koji Ogata ◽  
Mahmood Ahmed ◽  
Zobia Noreen ◽  
...  
Keyword(s):  
Helicobacter Pylori ◽  
Virtual Screening ◽  
Acid Resistance ◽  
Molecular Shape ◽  
Urease Inhibitors ◽  
H Pylori ◽  
Screening Approaches

The enzyme urease is an essential colonizing factor of the notorious carcinogenic pathogen Helicobacter pylori (H. pylori), conferring acid resistance to the bacterium.

Novel toll-like receptor 4 (TLR4) antagonists identified by structure- and ligand-based virtual screening

2013 ◽  
Vol 70 ◽  
pp. 393-399 ◽  
Author(s):  
Urban Švajger ◽  
Boris Brus ◽  
Samo Turk ◽  
Matej Sova ◽  
Vesna Hodnik ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Toll Like Receptor ◽  
Toll Like Receptor 4
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