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) |