Table 2 Intermolecular interactions between bergenin and FASN, SREBF1, HMGCRα, LPL, LDLRα, RORα, IL-4, IL-1β, and TNF
Proteins | Binding Energy (kcal/mol) | Binding Residues | Type |
|---|---|---|---|
FASN | -6.56 | ALA-2419 SER-2253 VAL-2256 PRO-2249 HIS-2248 ILE-2250 | Conventional Hydrogen Bond Pi-Sigma Carbon Hydrogen Bond Conventional Hydrogen Bond Conventional Hydrogen Bond Conventional Hydrogen Bond |
SREBF1 | -6.15 | LYS-359 ASN-340 ARG-336 ILE-339 LYS-359 TYR-335 | Conventional Hydrogen Bond Conventional Hydrogen Bond Pi-Alkyl Pi-Alkyl Conventional Hydrogen Bond Conventional Hydrogen Bond |
HMGCRα | -6.09 | ALA-754 VAL-772 ALA-768 ALA-768 ASN-771 THR-758 | Conventional Hydrogen Bond Carbon Hydrogen Bond Carbon Hydrogen Bond Pi-Alkyl Conventional Hydrogen Bond Pi-Anion |
LPL | -4.06 | THR-356 VAL-383 HIS-357 HIS-357 | Conventional Hydrogen Bond Conventional Hydrogen Bond Carbon Hydrogen Bond Pi-Anion |
LDLRα | -7.48 | PRO-639 PRO-639 VAL-644 HIS-591 SER-564 SER-564 ALA-637 ALA-637 ARG-495 GLU-498 | Conventional Hydrogen Bond Pi-Sigma Pi-Alkyl Conventional Hydrogen Bond Conventional Hydrogen Bond Carbon Hydrogen Bond Carbon Hydrogen Bond Pi-Alkyl Conventional Hydrogen Bond Conventional Hydrogen Bond |
RORα | -7.10 | ARG-478 ARG-478 CYS-481 LEU-361 ALA-358 GLY-482 THR-485 | Carbon Hydrogen Bond Pi-Alkyl Pi-Alkyl Pi-Alkyl Carbon Hydrogen Bond Carbon Hydrogen Bond Conventional Hydrogen Bond |
IL-4 | -7.53 | LEU-7 LEU-7 LEU-14 ILE-11 TYR-124 TYR-124 TYR-124 LYS-12 GLN-8 ASN-15 | Conventional Hydrogen Bond Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Pi T-shaped Pi-Lone Pair Pi-Alkyl Pi-Lone Pair Conventional Hydrogen Bond |
IL-1β | 6.18 | LYS-12 LYS-12 GLU-11 GLU-10 GLU-10 | Conventional Hydrogen Bond Carbon Hydrogen Bond Carbon Hydrogen Bond Pi-Alkyl Amide-Pi Stacked |
TNF | -6.87 | SER-99 CYS-101 GLN-102 GLN-102 ARG-103 GLU-110 | Conventional Hydrogen Bond Pi-Alkyl Conventional Hydrogen Bond Carbon Hydrogen Bond Conventional Hydrogen Bond Conventional Hydrogen Bond |