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. 2023 Feb 21;15(5):1369. doi: 10.3390/cancers15051369

Table 3.

The 1st, 2nd, 3rd column show potential targets, 2-dimentional(2d) structure of lead compounds, top ordered binding affinities (kcal mol−1), respectively. The 3-dimension(3d) view of top ranking drug-target complexes is shown in the 4th column. Finally, the last column shows key elements of interacting amino acids, including hydrogen bond, hydrophobic interactions, and electrostatic.

Potential Targets Structure of Top Compounds Binding Affinity Score (kcal mol−1) 3D Structures of Complex with Interactions Interacting Amino Acids
Hydrogen
Bond		 Hydrophobic
Interactions		 Electrostatic
TPX2 Manzamine A
Inline graphic 		−12.4 graphic file with name cancers-15-01369-i002.jpg - VAL317
TRP313
HIS366		 -
CDC20 Cardidigin
Inline graphic 		−11.0 graphic file with name cancers-15-01369-i004.jpg TRP317
PRO319
VAL190
LEU449
PRO319		 LYS236 -
MELK Staurosporine
Inline graphic 		−13.4 graphic file with name cancers-15-01369-i006.jpg GLU87
GLU136
CYS89
ASP150		 ILE17
VAL25
LEU139
LEU149
ALA38
ILE149
LYS40		 -
CDK1 Riccardin D
Inline graphic 		−11.3 graphic file with name cancers-15-01369-i008.jpg LEU83,
ASP146,
LYS33		 VAL18
LEU135
ILE10
ALA31
VAL64		 -