Table 1 Docking scores of all synthesized compounds (4–11) with the target protein.
Compounds | YAP/TEAD target Hippo signaling protein | |
|---|---|---|
Docking score (ΔGbind) | Docked complex (amino acid–ligand) interactions | |
4 | − 9.670 | H-donor GLNB284 GLNB212 H-acceptor ARGB214 LYSB355 Electrostatic interactions ASNB282 ASNB220 ARGA214 ASNA282 GLNA284 CYSB281 |
5 | − 8.081 | H-donor ASNB220 ASNB280 π-Hydrogen ARGA214 Electrostatic interactions ARGB214 ASNA220 ASNB282 LYSB355 ASNA282 |
6 | − 7.814 | H-acceptor LYSB255 ASNA282 π-Hydrogen ARGA214 Electrostatic interactions ASNB280 CYSB281 ASNB282 ASNB220 GLNB284 ARGB214 ASNA220 |
7 | − 6.530 | H-acceptor ASNB280 Electrostatic interactions ARGA214 ASNB282 ASNB220 ASNA220 ARGB214 GLNB284 HISB298 |
8 | − 4.605 | π-hydrogen LYSB355 Electrostatic interactions ASNB280 ASNB282 ASNA220 ASNA282 ARGA214 ASNB220 ARGB214 |
9 | − 7.113 | H-donor ASNB280 H-acceptor ARGB214 Electrostatic interactions LYSB355 ASNB282 GLNB284 ASNB220 ASNA220 |
10 | − 5.203 | H-acceptor ARGB214 Electrostatic interactions ASNA220 GLNB284 ASNB220 ASNB282 ASNB280 ARGA214 |
11 | − 7.005 | H-acceptor ARGB214 π-hydrogen ASNB282 Electrostatic interactions ARGA214 ASNB280 ASNA220 ASNB220 ASNA282 GLUB398 |
