Phytoncides could potentially inhibit the spike protein of SARS‐CoV ‐2 variants
Muruganantham Bharathi, Bhagavathi Sundaram Sivamaruthi, Periyanaina Kesika, Subramanian Thangaleela, Chaiyavat Chaiyasut · Phytotherapy Research · 2022
Figure S1. The binding of phytoncides to the S-protein of RBD of SARS-CoV-2 variants by phytoncides. (A) Wuhan Strain (wild type), (B) Delta B.1.617.2, and (C) Omicron B.1.1.529 Table S1. The properties of screened phytoncides with the binding affinity of ≤−5.0 kcal/mol and RMSD of ≤3.0 Å against the RBD domain of SARS-CoV-2 variants' (Wuhan strain, delta B.1.617.2, and omicron B.1.1.529) spike protein. Table S2. The binding affinity, RMSD, and interacting residues of the screened phytoncides against the S-protein of RBD of the Wuhan strain (PDB ID: 6LZG). Table S3. The binding affinity, RMSD, and interacting residues of the screened phytoncides against the S-protein of RBD of delta B.1.617.2 variant (PDB ID: 7E7B). Table S4. The binding affinity, RMSD, and interacting residues of the screened phytoncides against the S-protein of RBD of omicron B.1.1.529 variant (PDB ID: 7T9L). Table S5. Drug-likeness of the selected compounds that inhibit the S-protein of RBD-domain of Wuhan strain, delta B.1.617.2, and omicron B.1.1.529. Table S6. The toxicity analysis of the selected compounds that inhibit the S-protein of RBD-domain of Wuhan strain, delta B.1.617.2, and omicron B.1.1.529. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.