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.