Relaxed complex scheme and molecular dynamics simulation suggests small molecule inhibitor of human TMPRSS2 for combating COVID-19

2021 ◽  
pp. 1-11
Author(s):  
Said A. H. Vuai ◽  
Marcelina M. Ogedjo ◽  
Onoka Isaac ◽  
Mtabazi G. Sahini ◽  
Hulda S. Swai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Small Molecule ◽  
Small Molecule Inhibitor ◽  
Dynamics Simulation ◽  
Molecule Inhibitor ◽  
Complex Scheme

scholarly journals Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics

2021 ◽  
Vol 27 (8) ◽  
Author(s):  
Daniel M. Shadrack ◽  
Geradius Deogratias ◽  
Lucy W. Kiruri ◽  
Isaac Onoka ◽  
John-Mary Vianney ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Cell Entry ◽  
Dynamics Simulation ◽  
Complex Scheme

scholarly journals Multiple binding modes of a small molecule to human Keap1 revealed by X-ray crystallography and molecular dynamics simulation

FEBS Open Bio ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 557-570 ◽  
Author(s):  
Mikiya Satoh ◽  
Hajime Saburi ◽  
Tomoyuki Tanaka ◽  
Yoshinori Matsuura ◽  
Hisashi Naitow ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Small Molecule ◽  
Dynamics Simulation ◽  
Binding Modes ◽  
X Ray ◽  
X Ray Crystallography ◽  
Multiple Binding

scholarly journals A double-edged sword: supramolecular complexes of triazavirine display multicenter binding effects which influence aggregate formation

2018 ◽  
Author(s):  
Yana A Zabrodskaya ◽  
Alexey V Shvetsov ◽  
Vladimir B Tsvetkov ◽  
Vladimir V Egorov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Weight ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Antiviral Activity ◽  
Small Molecule ◽  
Broad Spectrum ◽  
Dynamics Simulation ◽  
Supramolecular Complexes ◽  
Aggregate Formation

Triazavirine (TZV), a small molecule with a broad spectrum of antiviral activity, shows a tendency to induce the aggregation of melittin (MLT), a cationic membrane-disrupting peptide from the poison of the European bee. In MLT:TZV mixtures, high molecular weight precipitates form once a critical MLT:TZV ratio has been exceeded. Molecular dynamics simulation of MLT-TZV interactions, followed by molecular docking, led us to the hypothesis of multicenter binding of TZV supramolecular complexes to MLT.

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