TMC647055 / J&J 
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  • ||||||||||  TMC647055 / J&J
    [VIRTUAL] Computational methods applied to the discovery of SARS-CoV-2 inhibitors targeting the Spike glycoprotein (Room: Virtual Room) -  Aug 13, 2021 - Abstract #ACSFall2021ACS_Fall_3338;    
    Complete models of the Spike inserted in viral membranes were simulated using the GaMD enhanced sampling method, in the absence or presence of several copies of the top four compounds obtained from VS (phthalocyanine, hypericin, TMC-647055 and quarfloxin), to evaluate the presence of other interaction sites on the Spike surface and the ability of these molecules to insert in membranes...In parallel, molecular docking and MD simulations were also performed to evaluate the capability of bovine Lactoferrin, a glycoprotein with known antiviral properties, as a potential competitive inhibitor of Spike binding to the host cell receptor ACE2. The promising computational results obtained are also supported by in vitro evidences and by a clinical trial showing that this protein exerts a significant protective role in COVID-19 patients.