Table 3.

Predicted binding affinities of the selected compounds within the hERG K⁺ channel. Each compound was docked into the central cavities of the channel by GOLD docking software with Chemscore fitness function. Dockings were realized by considering the two known conformational states of the channel. OS and OIS states stand for the open and open-inactivated states. dG.Chemscore values are expressed in kJ/mol. Tadalafil and the two selected potent and selective PDE5 inhibitor compounds, ZINC02120502 and ZINC16031243 are shown in bold in the table.

Compounds	dG.Chemscore	dC.Chemscore
	(hERG-OS state)	(hERG-OIS state)
Tadalafil	−32.22	−48.72
ZINC00490454	−34.97	−39.74
ZINC02092043	−35.76	−47.82
ZINC02093785	−32.8	−46.75
ZINC02120502	−35.04	−47.32
ZINC03024615	−29.46	−38.31
ZINC03024617	−33.34	−46.48
ZINC08204637	−32	−47.9
ZINC11692256	−34.06	−43.99
ZINC12360812	−32.71	−41.98
ZINC15955458	−36.54	−53.43
ZINC16031243	−35.12	−47.06
ZINC16042566	−32.95	−40.86
ZINC16043001	−40.52	−53.84
ZINC19020327	−30.57	−42.01
ZINC21986065	−29.05	−42.83
ZINC23055991	−35.17	−45.54
ZINC23183710	−33.42	−38.81
ZINC24891165	−30.73	−39.23
ZINC26772005	−37.63	−41.57
ZINC29158966	−34.38	−41.1
ZINC32995888	−33.84	−43.22
ZINC32995890	−32.06	−43.31
ZINC36055139	−34.8	−53.11
ZINC36210867	−35.18	−49.36
ZINC40146722	−32.34	−44.02
ZINC44448076	−37.69	−44.14
ZINC44448130	−36.76	−45.99