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. 2024 Feb 22;25(2):120–139. doi: 10.2174/0113892029280454240214072212

Table 4.

The details of the interaction between calebin-A and five critical hub proteins.

Calenin-A-protein Interaction Binding Energy (∆G) kcal/mol H-bond Donor Atom Acceptor Atom Distance
Calebin A-TNF -6.5 A:ARG32:HE - N:UNK1:O HE O 2.25859
A:ALA33:HN - N:UNK1:O HN O 2.01347
Calebin A-HSP90AA1 -6.9 A:ASN51:HD22 - N:UNK1:O HD22 O 2.28889
Calebin A-PTGS2 -9.3 B:HIS39:HD1 - N:UNK1:O HD1 O 1.90427
B:ARG44:HE - N:UNK1:O HE O 2.27225
B:ARG44:HH11 - N:UNK1:O HH11 O 2.41026
B:CYS47:HN - N:UNK1:O HN O 2.47056
B:CYS47:HN - N:UNK1:O HN O 2.40626
Calebin A-STAT3 -7.1 A:GLN112:HE22-N:UNK1:O HE22 O 2.32814
A:SER358:HG - N:UNK1:O HG O 2.46437
N:UNK1:H - A:GLU189:O H O 1.93606
Calebin A-TP53 -6.2 A:ARG22:HE - N:UNK1:O HE O 2.06068
A:ARG22:HH21 - N:UNK1:O HH21 O 2.42515
A:PHE25:HN - N:UNK1:O HN O 2.47878
A:PHE25:HN - N:UNK1:O HN O 2.43234
A:TYR38:HH - N:UNK1:O HH O 2.27153
N:UNK1:H - A:ASN43:OD1 H OD1 1.69958

Abbreviations: UNK: Calebin-A, GLY: Glycine, VAL: Valine, LEU: Leucine, PHE: Phenylalanine, SER: Serine, ARG: Arginine, GLU: Glutamic acid, LYS: Lysine, CYS: Cysteine, ALA: Alanine, ASP: Aspartic acid, TYR: Tyrosine, ASN: Asparagine, THR: Threonine, GLN: Glutamine, HIS: Histidine, H: Hydrogen, O: Oxygen, N: Nitrogen, HD1: proton on the delta-Nitrogen of the Histidine.