Table 2.

Various properties of the top 20 compounds and the crystal reference ligand from the Glide XP docking and the MD simulations.

#	ZINC ID	Docking Score (kcal/mol)	VDW (kcal/mol)	ELE (kcal/mol)	Hydrophobic (kcal/mol)	MM-GBSAa (kcal/mol)	Receptor RMSDa (Å)	Ligand RMSDa (Å)
Ref.	PDB ID: 6W6Y	−9.752	−31.2 ± 4.1	2.9 ± 3.6	−11.2 ± 2.1	−39.5 ± 6.5	1.1 ± 0.3	2.5 ± 0.5
1	ZINC082673	−11.7	−43.6 ± 1.9	−4.4 ± 2.7	−34.2 ± 1.9	−82.1 ± 3.8	1.7 ± 0.1	1.7 ± 0.3
2	ZINC036569382	−11.6	−40 ± 4.2	6.1 ± 3.4	−21.2 ± 2.0	−55.1 ± 6.2	2.5 ± 0.1	3.4 ± 0.2
3	ZINC003830180	−11.1	−30.0 ± 3.7	4.8 ± 2.2	−8.9 ± 1.6	−34.2 ± 4.2	2.4 ± 0.2	3.2 ± 0.5
4	ZINC006112607	−11	−36.4 ± 4.0	−0.3 ± 4.8	−26.4 ± 3.4	−63.2 ± 9.5	2.2 ± 0.2	5.7 ± 0.3
5	ZINC014116837	−10.9	−48.2 ± 2.7	−4.2 ± 2.7	−36.1 ± 2.2	−88.4 ± 3.6	2.4 ± 0.1	2.3 ± 0.3
6	ZINC121003678	−10.8	−43.5 ± 3.9	1.7 ± 2.1	−42.8 ± 3.6	−84.6 ± 7.8	1.4 ± 0.3	0.8 ± 0.2
7	ZINC217844024	−10.8	−42.9 ± 2.8	−7.9 ± 3.7	−31.5 ± 1.9	−82.3 ± 4.9	1.7 ± 0.2	0.8 ± 0.2
8	ZINC096223736	−10.5	−50.2 ± 4.0	−5.0 ± 3.4	−46.7 ± 3.6	−101.9 ± 6.6	1.2 ± 02	1.1 ± 0.3
9	ZINC097036564	−10.4	−39.3 ± 3.2	9.2 ± 2.5	−28.1 ± 1.9	−58.2 ± 4.4	1.1 ± 0.2	1.0 ± 0.2
10	ZINC237938532	−10.4	−19.4 ± 8.2	−4.9 ± 3.6	−14.5 ± 7.1	−29.0 ± 13.7	1.8 ± 0.2	23.7 ± 3.7
11	ZINC096232566	−10.4	−41.2 ± 3.5	−10.7 ± 3.6	−33.5 ± 2.5	−85.4 ± 5.5	1.5 ± 0.2	0.7 ± 0.2
12	ZINC003869813	−10.4	−24.1 ± 6.5	1.7 ± 6.0	−7.7 ± 3.3	−30.1 ± 7.3	1.4 ± 0.2	9.8 + 5.1
13	ZINC097036607	−10.4	−39.6 ± 4.1	9.3 ± 4.8	−29.8 ± 2.4	−60.1 ± 5.3	1.0 ± 0.2	2.3 ± 0.3
14	ZINC097036605	−10.3	−29.2 ± 7.0	3.6 ± 4.1	−16.6 ± 9.6	−39.2 ± 15.1	2.3 ± 0.1	22.9 ± 3.0
15	ZINC079784201	−10.3	−46.8 ± 3.1	−5.3 ± 2.9	−39.6 ± 4.2	−91.7 ± 6.9	1.5 ± 0.1	1.0 ± 0.2
16	ZINC426746041	−10.3	−45.4 ± 3.6	−5.1 ± 3.1	−41.3 ± 2.6	−91.8 ± 5.3	1.2 ± 0.1	1.4 ± 0.3
17	ZINC113844870	−10.2	−26.4 ± 6.9	2.1 ± 4.1	−8.0 ± 3.6	−32.4 ± 11.1	1.5 ± 0.2	11.4 ± 2.6
18	ZINC000001793	−10.2	−30.2 ± 2.1	−4.6 ± 2.8	−17.4 ± 1.9	−52.2 ± 4.0	1.3 ± 0.1	0.9 ± 0.2
19	ZINC009504042	−10.2	−37.7 ± 4.3	−2.2 ± 3.9	−29.7 ± 3.4	−69.7 ± 7.4	2.4 ± 1.6	7.9 ± 0.6
20	ZINC005615258	−9.9	−41.0 ± 4.0	−8.9 ± 8.0	−18.9 ± 2.9	−68.9 ± 10.9	1.7 ± 0.1	1.7 ± 0.3

²Top 8 compounds are represented in bold font.

^aCalculated from the snapshots from the last 10 ns simulation.