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. 2022 Nov 3;27(21):7540. doi: 10.3390/molecules27217540

Table 10.

The metal complexes derived from HL with COX2 [PDB code: 5IKT] observed interaction parameters.

Compound Sites of Ligand Receptor Sites Interaction Kind Bond Distance (Å) Binding Energy
(kcal/mol)
The Energy of Total Free Binding
(kcal/mol)
HL O(1) HIS 388 H-donor 2.87 −1 −7.52
C(12) HIS 386 H-pi 4.34 −0.8
Co-L N(11) HIS 214 H-acceptor 2.97 −1.12 −9.41
Cu-L O(1) HIS 388 H-donor 2.97 −4.6 −8.09
Ph HIS 386 H-pi 4.39 −1.6
Ni-L Ph HIS 214 H-pi 3.55 −0.8 −9.51
Ph HIS 386 H-pi 4.19 −0.6
Gd-L N(10) HIS 214 H-acceptor 3.18 −2.3 −8.05
Ph LYS 211 H-pi 4.15 −1
Ph HIS 386 pi-pi 3.94 0
Sm-L Ph HIS 386 H-pi 4.28 −0.8 −10.04
Ph HIS 217 H-pi 3.79 −0.6
Ph GLN 203 H-pi 4.47 −0.6