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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