Table 2.

Top-ranked hits and their parameters obtained from in silico studies.

Cpd	GlideScore (kcal/mol)	ΔGbind (kcal/mol)	SASA a	QPlogP b	QPlogS c	QPPCaco d	QPPMDCK e	QPlogHERG f	%HOA g
1d	#site1 −7.34 #site2 −7.38 #site3 −7.26	#site1 −89.2 #site2 −69.1 #site3 −82.6	544	1.49	−2.88	276	131	−5.86	80
2d	#site1 −8.21 #site2 −7.59 #site3 −7.42	#site1 −89.7 #site2 −75.2 #site3 −83.1	565	1.42	−2.97	194	129	−5.94	78
3b	#site1 −7.86 #site2 −7.55 #site3 −7.29	#site1 −90.2 #site2 −76.6 #site3 −82.8	532	2.27	−3.21	622	397	−6.07	89
3d	#site1 −8.16 #site2 −7.68 #site3 −7.27	#site1 −89.4 #site2 −74.5 #site3 −81.9	545	1.40	−2.95	198	126	−5.95	81
8	#site1 −8.26 #site2 −7.22 #site3 −7.53	#site1 −90.6 #site2 −79.3 #site3 −83.7	556	2.73	−3.92	621	729	−5.99	94
9	#site1 −8.59 #site2 −7.74 #site3 −7.29	#site1 −91.4 #site2 −77.8 #site3 −82.1	557	2.69	−3.87	616	724	−5.98	95
Rsv h	#site1 −7.12 #site2 −7.16 #site3 −7.21	#site1 −89.2 #site2 −64.7 #site3 −81.4	482	2.00	−2.81	279	123	−5.33	71

^a SASA predicted the total solvent accessible surface (range or recommended value for 95% of known drugs 300–1000); ^b QPlogP predicted octanol/water partition coefficient (range or recommended value for 95% of known drugs −2–6.5); ^c QPlogS predicted aqueous solubility in mol/dm³ (range or recommended value for 95% of known drugs −6.5–0.5); ^d QPPCaco predicted apparent Caco-2 cell permeability in nm/sec (range or recommended value for 95% of known drugs >500 great); ^e QPPMDCK predicted apparent MDCK cell permeability in nm/sec (range or recommended value for 95% of known drugs >500 great); ^f QPlogHERG predicted IC₅₀ values for blockage of HERG K⁺ channels (range or recommended value for 95% of known drugs below −5); ^g %HOA predicted human oral absorption on 0 to 100% scale (range or recommended value for 95% of known drugs >80% high). Range or recommended values are reported in QikProp user manual; ^h resveratrol.