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. 2020 Aug 10;10(49):29475–29492. doi: 10.1039/d0ra05943a

The docking binding free energies of the synthesized compounds with PARP-1, forming hydrogen bonding and cationic-π interactions.

Compd ΔG kcal mol−1 No. of hydrogen bonding No. of cationic-π interactions
5a −51.47 4 (TYR907, GLY863, TYR896, ARG878) 3 (TYR907, HIS862, LYS903)
5b −53.18 4 (TYR907, HIS862, TYR896, ARG878) 3 (TYR907, HIS862, LYS903)
5c −51.30 6 (TYR907, GLY863, HIS862, TYR896, ARG878, TYR907) 3 (TYR907, HIS862, LYS903)
6a −57.87 5 (GLY863, HIS862, TYR896, ARG878, ARG878) 3 (TYR907, HIS862, LYS903)
6b −55.23 5 (TYR907, GLY863, HIS862, TYR896, ARG878) 3 (TYR907, HIS862, LYS903)
7a −58.20 7 (TYR907, GLY863, HIS862, GLY888, ALA880, ARG878, ARG878) 3 (TYR907, HIS862, ARG878)
7b −58.43 6 (TYR907, GLY863, HIS862, GLY888, ALA880, ARG878, ARG878) 3 (TYR907, HIS862, ARG878)
8a −62.52 6 (TYR907, GLY863, HIS862, TYR896, ARG878, ASN868) 3 (TYR907, HIS862, HIS862)
8b −57.54 5 (TYR907, GLY863, HIS862, TYR896, ARG878) 3 (TYR907, HIS862, HIS862)
8c −54.18 5 (TYR907, GLY863, HIS862, TYR896, ARG878) 3 (TYR907, HIS862, HIS862)
9a −61.58 6 (TYR907, GLY863, HIS862, GLY894, ARG878, ASN868) 3 (TYR907, HIS862, LYS903)
9b −61.10 4 (TYR907, GLY863, GLY894, ARG878) 3 (TYR907, HIS862, LYS903)
9c −58.25 5 (TYR907, GLY863, HIS862, GLY894, ARG878) 3 (TYR907, HIS862, LYS903)
12a −59.61 9 (TYR907, SER904, GLY863, HIS862, GLY888, TYR889, TYR896, ARG878, ARG878) 3 (TYR907, HIS862, LYS903)
12b −58.01 8 (TYR907, SER904, GLY863, HIS862, GLY888, TYR889, TYR896, ARG878) 3 (TYR907, HIS862, LYS903)
12c −59.56 8 (TYR907, SER904, GLY863, HIS862, GLY888, TYR889, TYR896, ARG878) 3 (TYR907, HIS862, LYS903)
13a −53.14 5 (TYR907, TYR907, GLY863, HIS862, GLY888) 3 (TYR907, HIS862, LYS903)
13b −55.98 6 (TYR907, TYR907, GLY863, HIS862, ALA880, ARG878) 3 (TYR907, HIS862, LYS903)
13c −55.01 5 (TYR907, TYR907, GLY863, HIS862, TYR896) 3 (TYR907, HIS862, LYS903)
13d −50.56 5 (TYR907, TYR907, GLY863, HIS862, TYR889) 3 (TYR907, HIS862, LYS903)
Olaparib −60.60 4 (GLY863, SER904, TYR896, ARG878) 3 (TYR907, HIS862, LYS903, TYR896)