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. 2021 May 24;28(9):5204–5213. doi: 10.1016/j.sjbs.2021.05.044

Table 1.

Type of interaction and interaction distance between Gallic acid on Neurotoxic proteins.

S.No Protein Name PyRx Kcal/mol Type of interaction with residue (Interaction Distance)
1 Bax −5.6 Hydrogen bonding ASPA: 53 (2.25 Å), SER A: 55 (2.49 Å), THR A :56 (2.68 Å), TRP A: 158 (2.73 Å), PRO A: 13 (2.93 Å)
2 Tumor necrosis factor α −5.6 Hydrogen bonding GLU A: 149 (1.85 Å), VAL A: 150 (1.52 Å), GLY A: 148 (1.62 Å), ALA A: 18 (2.63 Å)
Pi alkyl bonding ARG A: 32 (3.62 Å)
Pi sigma bonding VAL A: 17 (4.26 Å)
3 Caspases 3 −5.5 Hydrogen bonding THR A: 77 (1.91 Å), ASP B: 228 (1.86 Å), LYS B: 224 (2.64 Å)
Pi Alkyl bonding ALA B: 227 (3.36 Å), LEU A: 81 (4.50 Å)
4 Nitric oxide synthase −6.7 Hydrogen bonding PHE B: 709 (1.88 Å), ARG B: 704 (1.90 Å), SER B :418 (2.23 Å)
Pi sigma bonding ALA B: 417 (2.67 Å)
Pi alkyl bonding ARG B: 419 (4.38 Å)
Pi Pi T Shaped HIS B: 346 (4.05 Å)
5 Interleukin 6 −5.9 Hydrogen bonding SER A: 107 (1.89 Å), GLU A: 42 (2.90 Å), ARG A: 104 (2.45 Å), ASP A: 160 (2.23 Å)
Pi alkyl bonding PHE A: 105 (4.89 Å)
6 Glutamate receptors −5.8 Hydrogen bonding ARG A: 506 (1.80 Å), THR A: 501 (2.91 Å), PRO A :499 (2.29 Å)
Pi Anion bonding GLU A :726 (3.16 Å)
Pi Pi Stacked TYR A : 471 (4.15 Å)
7 Acid sensing ion channel −6.7 Hydrogen bonding GLN C: 279 (2.03 Å), ARG C: 370 (2.15 Å), ARG B: 370 (2.23 Å), GLY N A: 277 (2.62 Å), GLU A: 417 (2.764 Å), GLU B: 47 (2.95 Å)