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Table 10 Hydrogen bond interactions of title compound and co-crystal ligand with amino acids at the active site of tankyrases

From: Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent

Docking score Glide energy (kcal/mol) Hydrogen bonding interactions
Donor Acceptor Distance (Å)
 −10.823 −49.845 N–H[GLY1032] O 2.91
O–H[SER1068] O 3.17
 −10.625 −55.759 NH[Tyr1060] O 2.0
NH[Gly1032] O 2.1
OH O[Gly1032] 2.0
OH N[His 1031] 3.7
N[His1031] O 3.3
O[His1048] O 3.5