Title : Molecular optimization, docking, and dynamic simulation profiling of selective aromatic phytochemical ligands in blocking the SARS-CoV-2 S protein attachment to ACE2 receptor: an in silico approach of targeted drug designing.

Pub. Date : 2021 Mar

PMID : 33860009






2 Functional Relationships(s)
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1 The ligand-receptor complexes" accuracy in preventing the Spike (S) protein of SARS-CoV-2 penetration inside the host cells has been analyzed through hydrogen-hydrophobic bond interactions, principal component analysis (PCA), root mean square deviation (RMSD), root mean square fluctuation (RMSF), and B-Factor. Hydrogen surface glycoprotein Severe acute respiratory syndrome coronavirus 2
2 The ligand-receptor complexes" accuracy in preventing the Spike (S) protein of SARS-CoV-2 penetration inside the host cells has been analyzed through hydrogen-hydrophobic bond interactions, principal component analysis (PCA), root mean square deviation (RMSD), root mean square fluctuation (RMSF), and B-Factor. Hydrogen surface glycoprotein Severe acute respiratory syndrome coronavirus 2