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Table 8 Binding affinity and interaction between compounds 25 and 32 and the androgen receptor

From: QSAR, QSTR, and molecular docking studies of the anti-proliferative activity of phenylpiperazine derivatives against DU145 prostate cancer cell lines

Molecule

Binding affinity (kcal/mol)

Interaction

Amino acid residue

Distance (Å)

Category

Type

25

− 6.40

Halogen

Halogen (fluorine)

GLU772

3.13077

Hydrophobic

Pi-pi stacked

TYR781

3.79051

Pi-alkyl

ARG779

4.90829

32

− 7.00

Hydrogen bond

Conventional hydrogen bond

THR755

2.21195

Hydrophobic

Pi-sigma

THR755

3.55928

Alkyl

ARG752, PRO801

4.57691, 5.43965

Pi-alkyl

PHE754, ARG752

4.98372, 4.33078