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

Pub. Date : 2021

PMID : 34095308

1 Functional Relationships(s)
Compound Name
Protein Name
1 After analyzing stability and reactivity, 5 phytochemicals, i.e., SilybinC, Isopomiferin, Lycopene, SilydianinB, and Silydianin are identified as novel and potent candidates for the inhibition of HR1 domain in SARS-CoV-2 spike protein. isopomiferin surface glycoprotein Severe acute respiratory syndrome coronavirus 2