Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies

<div>Illustration of the interaction of top five phytochemicals in terms of highest binding affinity, strong binding stability, and reactivity values with HR1 domain. (a) SilybinC, (b) Isopomiferin, (c) Lycopene, (d) SilydianinB, and (e) Silydianin. The purple colour exhibits a hydrogen bond donor, and the green colour shows hydrogen bond acceptor interactions between the HR1 residues and ligand.</div>

BioMed Research International

fig3

Figure 3

Figure 3: Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies 

Figure 3 | Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies 