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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 (Ã…)

MBDC

 −10.823

−49.845

N–H[GLY1032]

O

2.91

O–H[SER1068]

O

3.17

Warfarin

 −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