Table 2 Interacting amino acid residue of Spike protein of coronaviruses with the top binding terpenoids from selected African phytochemicals
From: SARS-CoV-2 host cell entry: an in silico investigation of potential inhibitory roles of terpenoids
Bioactive compound | Coronavirus spike proteins | Interacted residues | Protein atom involved in H-Bonding (bond distance) |
|---|---|---|---|
(S3) Nelfinavir mesylates | SARS-Cov-2 | THR886 ASP867 PRO869 PRO862 VAL860 SER730 HIS1058 | THR886 (3.48) ASP867 (2.13) SER730 (2.57) HIS1058 (2.03) |
3-benzoylhosloppone (T5) | THR547 PHE541 LEU546 PRO589 | THR547(3.03) | |
Cucurbitacin B (T6) | ARG1091 ASN914 THR912 GLN1113 PHE1121 ILE1114 GLY1124 | ARG1091 (2.93) ASN914(3.32) THR912 (2.95) GLN1113 (2.89) | |
(S3) Nelfinavir mesylates | SARS-CoV | SER556 THR535 THR559 PHE558 PRO575 PHE527 | SER556 (2.14) THR535 (2.38, 2.59) THR559 (3.30) |
7-deacetoxy-7-oxogedunin (T7) | ARG982 GLY726 VAL958 PHE837 | ARG982 (2.73, 2.16) GLY726 (2.52) | |
3-Friedelanone (T8) | ARG982 GLY726 VAL958 PHE837 VAL945 LYS836 LEU948 ASN838 | ARG982 (3.23) GLY726 (3.03) ASN838 (3.12) | |
(S3) Nelfinavir mesylates | MERS-CoV | SER51 ARG335 HIS348 HIS670 LEU344 ILE337 PHE354 LYS668 | SER51 (2.90) ARG335 (2.89) |
7-Deacetoxy-7-oxogedunin (T7) | SER51 HIS348 HIS670 ILE337 PHE354 LEU344 ARG335 | SER51 (2.74) | |
3-Benzoylhosloppone | LYS689 PHE341 MET698 VAL958 LEU344 ILE337 | Â |