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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)