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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

MoleculeBinding affinity (kcal/mol)InteractionAmino acid residueDistance (Å)
CategoryType
25− 6.40HalogenHalogen (fluorine)GLU7723.13077
HydrophobicPi-pi stackedTYR7813.79051
Pi-alkylARG7794.90829
32− 7.00Hydrogen bondConventional hydrogen bondTHR7552.21195
HydrophobicPi-sigmaTHR7553.55928
AlkylARG752, PRO8014.57691, 5.43965
Pi-alkylPHE754, ARG7524.98372, 4.33078