Table 1 Molecular Docking results of Sor and VB17 with Cardiac-Related target Proteins.
Target Protein (PDB ID) | Compound | Binding Energy (ΔG) (kcal/mol) | Key Interaction Residues (Type) | Interaction Contributions (VDW/H-Bond/Elec) |
|---|---|---|---|---|
TGF-β (3KFD) | Sor | −109.74 | Ser83, Glu107 (H-bond); Val88 (Pi-alkyl); Thr84 (Pi-sigma) | −77.90/−31.84/0.00 |
VB17 | −110.24 | Ser92, Asn184, Asp199 (H-bond); Leu182, Gly183 (VDW) | −63.15/−38.09/0.00 | |
IL-1β (2MIB) | Sor | −87.20 | Thr77, Val132, Leu134 (H-bond); Trp120, Glu25, Leu26 (VDW); Asp75 (Halogen) | −74.20/−12.98/0.00 |
VB17 | −84.39 | Lys65, Gly64 (H-bond); Pro91 (C-H bond); Tyr68, Asn66 (VDW) | −54.94/−29.45/0.00 | |
NF-κB (1VKX) | Sor | −101.58 | Glu504, Asp506 (H-bond); Val509 (Pi-alkyl); Tyr538 (VDW) | −88.34/−13.25/0.00 |
VB17 | −95.20 | Lys37, Ser42, Asp97 (H-bond); Arg96 (C-H bond); Leu90 (VDW) | −64.88/−30.32/0.00 | |
MMP-9 (1L6J) | Sor | −93.36 | Arg577 (H-bond); Pro532 (Pi-alkyl); Phe642 (Pi-Pi T-shaped) | −82.35/−11.01/0.00 |
VB17 | −103.82 | Thr271, Asp146 (H-bond); Ala283 (Pi-donor & Pi-alkyl); Tyr251 (C-H bond) | −75.62/−28.20/0.00 | |
P53 (1HU8) | VB17 | −98.60 | His175, Gly242 (H-bond); Met240 (Pi-sulfur); Cys239 (VDW) | —/—/— |
