Table 6 Binding scores, amino acid residues, as well as RMSD values of the phytochemical composition of TML extract and co-crystallized inhibitor (Nutlin-3a) with MDM2Target protein.
Compounds | Binding scores (kcal/mol) | RMSD (Å) | Binding residues | Bond length (Å) | Type of Interactions |
|---|---|---|---|---|---|
2-Methoxy-4-vinyl phenol | −4.8 | 1.10 | Chain A: LEU33 PHE34 GLY37 ILE40 | 2.61 2.48 3.65 3.13 | Hydrogen bond Van der Waals Pi-Alkyl Pi-Alkyl |
Hexadecanoic acid | −4.7 | 1.54 | Chain A: LEU33 LEU36 GLY37 ILE40 GLN38 ILE40 VAL72 | 2.21 3.19 3.94 3.48 2.86 2.82 2.21 | Van der Waals Van der Waals Van der Waals Van der Waals Hydrogen Bond Pi-Alkyl Alkyl |
Ingol-12-acetate | −7.8 | 1.71 | Chain A: LYS30 VAL32 LEU33 PHE34 LEU36 GLY37 GLN38 | 2.89 3.10 3.93 3.47 3.22 3.81 3.16 | Van der Waals Van der Waals Van der Waals Van der Waals Pi-Alkyl Pi-Alkyl Alkyl |
α-Tochopherol | −6.1 | 1.11 | Chain A: LYS30 LEU33 PHE34 LEU36 GLY37 GLN38 ILE40 | 2.99 3.81 2.98 2.96 2.88 3.61 3.72 | Van der Waals Van der Waals Van der Waals Van der Waals Pi-Alkyl Pi-Alkyl Alkyl |
Stigmast-5-en-3-ol | −7.4 | 1.13 | Chain A: LYS30 GLU31 LEU33 PHE34 LEU36 GLY37 ILE40 | 2.99 2.97 2.49 2.79 2.98 2.89 3.10 | Van der Waals Van der Waals Van der Waals Van der Waals Pi-Alkyl Pi-Alkyl Alkyl |
Nutlin-3a | −6.8 | 0.67 | Chain A: LYS30 LEU33 PHE34 LEU36 TYR79 ILE40 MET41 | 3.79 3.73 2.97 2.98 2.86 2.67 2.91 | Van der Waals Van der Waals Van der Waals Van der Waals Hydrogen bond Pi-Alkyl Alkyl |
