Table 1 Interactions between the major active compounds from AGS and CRC therapeutic targets
Targets | Compounds | Docking score | Glide score | Glide emodel |
|---|---|---|---|---|
SRC | 1N1 | -6.503 | -7.13 | -65.679 |
4-O-galloylbergenin | -5.875 | -5.968 | -66.129 | |
11-O-galloylbergenin | -6.595 | -6.673 | -78.65 | |
11-O-protocatechuoylbergenin | -7.082 | -7.127 | -77.558 | |
11-O-syringylbergenin | -7.071 | -7.113 | -76.722 | |
Bergenin | -6.136 | -6.159 | -55.714 | |
Epicatechin-3-gallate | -7.965 | -8.037 | -81.097 | |
MAPK1 | SB2 | -7.509 | -7.509 | -46.449 |
4-O-galloylbergenin | -5.71 | -5.803 | -59.556 | |
11-O-galloylbergenin | -6.571 | -6.648 | -69.45 | |
11-O-protocatechuoylbergenin | -5.741 | -5.786 | -63.71 | |
11-O-syringylbergenin | -5.473 | -5.515 | -63.202 | |
Bergenin | -4.264 | -4.288 | -41.594 | |
Epicatechin-3-gallate | -6.43 | -6.503 | -63.488 | |
ESR1 | EST | -6.76 | -6.76 | -35.044 |
4-O-galloylbergenin | / | / | / | |
11-O-galloylbergenin | -5.91 | -5.987 | -33.049 | |
11-O-protocatechuoylbergenin | -1.7 | -1.8 | -26.463 | |
11-O-syringylbergenin | -2.659 | -2.702 | -16.573 | |
Bergenin | -8.133 | -8.157 | -42.469 | |
Epicatechin-3-gallate | -8.797 | -8.87 | -32.918 | |
HSP90AA1 | ONJ | -9.144 | -9.936 | -78.187 |
4-O-galloylbergenin | -7.791 | -7.883 | -78.109 | |
11-O-galloylbergenin | -7.531 | -7.608 | -82.335 | |
11-O-protocatechuoylbergenin | -8.847 | -8.892 | -83.51 | |
11-O-syringylbergenin | -8.288 | -8.331 | -89.663 | |
Bergenin | -6.955 | -6.979 | -55.288 | |
Epicatechin-3-gallate | -7.908 | -7.98 | -79.796 | |
MAPK8 | 537 | -9.397 | -9.397 | -54.437 |
4-O-galloylbergenin | -5.902 | -5.995 | -55.432 | |
11-O-galloylbergenin | -7.106 | -7.183 | -75.825 | |
11-O-protocatechuoylbergenin | -5.835 | -5.88 | -69.133 | |
11-O-syringylbergenin | -7.374 | -7.416 | -80.646 | |
Bergenin | -6.417 | -6.44 | -54.745 | |
Epicatechin-3-gallate | -7.157 | -7.23 | -74.634 |