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Table 9 Docking scores and various kinds of interactions of the designed chromen-2-ones and the active site of the ER+ receptor

From: Computational modeling, ligand-based drug design, drug-likeness and ADMET properties studies of series of chromen-2-ones analogues as anti-cancer agents

S/nos MolDock score Rerank score Amino acid residues Categories Interaction type
6 − 142.117 − 99.5654 TYR526
LYS529
CYS530
LYS531
VAL533
MET522
TYR526
LEU354
LEU536
VAL533
MET522
Hydrogen bond
Hydrogen bond
Hydrogen bond
Hydrogen bond
Hydrogen bond
Hydrogen bond
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Carbon–hydrogen
Carbon–hydrogen
Carbon–hydrogen
Carbon–hydrogen
Carbon–hydrogen
Carbon–hydrogen
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
8 − 166.475 − 102.019 LEU536
VAL534
GLU380
MET343
MET522
TRP383
LEU525
TYR526
LYS529
CYS530
VAL533
MET528
ALA350
LEU525
LEU536
Hydrogen bond
Hydrogen bond
Hydrogen bond
Other
Other
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Conventional
Carbon–hydrogen
Carbon–hydrogen
Pi-sulfur
Pi-sulfur
Pi-Pi stacked
Amide-Pi stacked
Amide-Pi stacked
Alkyl
Alkyl
Alkyl
Alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
11 − 154.303 − 104.61 TRP383
MET343
THR347
VAL534
THR347
ASN519
MET522
LEU525
TYR526
ALA350
TRP383
MET522
LEU536
LEU525
LYS529
Hydrogen bond
Hydrogen bond
Hydrogen bond
Hydrogen bond
Hydrogen bond
Hydrogen bond
Other
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Conventional
Conventional
Carbon–hydrogen
Carbon–hydrogen
Carbon–hydrogen
Carbon–hydrogen
Pi-sulfur
Amide-Pi stacked
Amide-Pi stacked
Alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
12 − 170.357 − 117.531 HIS524
GLY420 -GLU353
ASP351
MET343
LEU346
THR347
ALA350
LEU354
LEU536
LEU387
MET388
LEU346
MET421
LEU525
LEU346
LEU391
ALA350
Hydrogen bond
Hydrogen bond
Hydrogen bond
Hydrogen bond
Other
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Conventional
Carbon–hydrogen
Carbon–hydrogen
Carbon–hydrogen
Pi-sulfur
Amide-Pi stacked
Amide Pi-stacked
Alkyl
Alkyl
Alkyl
Alkyl
Alkyl
Alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Reference compound (10) − 142.022 − 108.524 CYS530
LEU525
THR347
LEU346
ALA350
LEU525
LYS529
CYS530
LEU525
Hydrogen bond
Hydrogen bond
Hydrogen bond
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Conventional
Conventional
Carbon–hydrogen
Alkyl
Alkyl
Alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Original Tamoxifen    ARG394 GLU353
ASP351
MET343
LEU346
LEU346
ALA350 LEU387
LEU346 LEU525 MET421
Hydrogen bond
Hydrogen bond
Hydrogen bond
Other
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Conventional
Conventional
Carbon–hydrogen
Pi-sulfur
Amide-Pi stacked
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Redocked Tamoxifen − 155.184 − 114.415 ASP351
MET388 MET421 ILE424 LEU428
ALA350 LEU525 MET421 LEU346 LEU387
Hydrogen bond
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Hydrophobic
Carbon–hydrogen
Alkyl
Alkyl
Alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl
Pi-alkyl