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Table 1 Interacting amino acid residue of human ACE2 and TMPRSS2 with the top binding terpenoids from African phytochemicals

From: SARS-CoV-2 host cell entry: an in silico investigation of potential inhibitory roles of terpenoids

Bioactive compound Human protein targets Interacted residues Protein atom involved in H-bonding (bond distance)
S1 (MLN-4760) ACE2 ARG514 ARG518 ARG278 TYR510 PHE504 MET360 LYS363 CYS344 TYR515(3.44) THR371 (3.03) PRO346 (3.08) ARG273 (2.93)
24-methylene cycloartenol (T1) TRP163 SER170 TYR497 TYR613 PRO492 VAL491 SER167 TRP163 (3.22) SER170 (2.81) TYR497 (3.27)
Isoiguesterin (T2) ASP350 TYR385ASN394 ALA99 PHE40 PHE390 LEU73 TRP69 ASP350 (3.27) TYR385 (3.27) ASN394 (3.27)
S2 (camostat) TMPRSS2 ARG41 SER195 ALA190 ASP189 TRP215 GLN192 ARG41 SER195 ALA190 ASP189 TRP215
11-hydroxy-2-(3,4-dihydroxybenzoyloxy)abieta-5,7,9(11),13-tetraene-12-one
(T3)
ARG41 GLN192 SER195 ALA190 ASP189 CYS191 HIS57 CYS191 ARG41 (2.41)GLN192 (2.89)SER195 (2.89)ALA190 (2.65)ASP189(2.39)
11-hydroxy-2-(4-hydroxybenzoyloxy)-abieta-5,7,9(11),13-tetraene-12-one (T4) GLN192 ASP189 ALA190
SER195 HIS57 SER214 TRP192 CYS219
GLN192 (2.32) ASP189 (2.62) ALA190 (2.27)
SER195 (2.32)