Table 1.

Docking score of the top docking hits and quercetin

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

a - Moldock score is derived from the PLP scoring functions with a new hydrogen bonding term and new charge schemes. (Thomsen and Christensen 2006).

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).

c - The total interaction energy between the pose and the protein (kJ mol⁻¹).

d - The internal energy of the pose.

e - Hydrogen bonding energy (kJ mol⁻¹).

f - Ligand Efficiency 1: MolDock Score divided by Heavy Atoms count.

g - Ligand Efficiency 3: Rerank Score divided by Heavy Atoms count.