Table 4.

Selected compounds screened from the EELH phytochemical libraries using the pharmacophore hypothesis (blue shade) and their docking score and ligand efficiencies (green shade).

Screened compounds	Number sites matched	Matched ligand sites	Align score/ vector score	Fitness	Glide rotatable bonds	Docking score	XP GScore	Glide evdw	Glide energy
Rutin	5/5	A(14) D(25) D(26) D(21) D(23)	1.51/0.154	0.516	16	−10.517	−10.545	−39.294	−56.721
Epicatechin	4/5	A(-) D(10) D(9) D(11) D(8)	0.96/0.65	1.119	6	−7.398	−7.398	−25.501	−41.799
Kaempferol	3/5	A(-) D(7) D(8) D(9) D(-)	0.977/0.727	1.185	5	−7.031	−7.031	−26.454	−36.163
Cardiac glycoside	5/5	A(5) D(18) D(19) D(16) D(13)	1.397/0.477	0.685	12	−6.495	−6.495	−31.144	−42.945
Naringenin	3/5	A(-) D(-) D(8) D(6) D(7)	0.848/0.743	1.179	4	−6.413	−6.413	−27.668	−39.632
Sapogenin A	4/5	A(-) D(7) D(8) D(9) D(6)	1.826/0.571	0.531	6	−4.284	−4.284	−28.773	−33.787
5-Amino-2H-pyrazole-3-carboxamide	3/5	A(-) D(3) D(4) D(6) D(-)	0.887	0.992	1	−2.97	−2.97	−17.543	−19.442