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Table 1 Docking score of the top docking hits and quercetin

From: Molecular docking studies of quercetin and its analogues against human inducible nitric oxide synthase

SN Ligand MolDocka Rerankb Interactionc Internald HBonde LE1f LE3g
1 5281604 −129.14 −104.75 −148.27 19.14 −11.81 −5.61 −4.55
2 5315126 −122.90 −102.63 −146.11 23.21 −15.38 −4.55 −3.80
3 9818879 −133.99 −95.04 −150.44 16.46 −9.33 −5.58 −3.96
4 5481966 −122.87 −93.67 −141.73 18.86 −2.43 −4.55 −3.47
5 5282154 −116.71 −93.58 −135.98 19.27 −14.02 −4.86 −3.90
6 13964550 −113.94 −93.40 −130.62 16.68 −4.56 −5.18 −4.25
7 5281691 −124.63 −92.63 −144.57 19.94 −7.95 −5.42 −4.03
8 11834044 −116.92 −91.50 −140.67 23.75 −13.46 −5.08 −3.98
9 6477685 −130.50 −91.09 −144.13 13.63 −4.18 −5.67 −3.96
10 Quercetin −77.29 −65.79 −97.17 19.88 −8.42 −3.51 −2.99
  1. a - Moldock score is derived from the PLP scoring functions with a new hydrogen bonding term and new charge schemes. (Thomsen and Christensen 2006).
  2. b - The rerank score is a linear combination of E-inter (steric, Van der Waals, hydrogen bonding, electrostatic) between the ligand and the protein, and E-intra. (torsion, sp2-sp2, hydrogen bonding, Van der Waals, electrostatic) of the ligand weighted by pre-defined coefficients. (Thomsen and Christensen 2006).
  3. c - The total interaction energy between the pose and the protein (kJ mol−1).
  4. d - The internal energy of the pose.
  5. e - Hydrogen bonding energy (kJ mol−1).
  6. f - Ligand Efficiency 1: MolDock Score divided by Heavy Atoms count.
  7. g - Ligand Efficiency 3: Rerank Score divided by Heavy Atoms count.