TABLE 3.

The molecular docking results of potential bioactive ligands screened from P. sinense and positive drugs against Topo I, Topo II, COX-2 and ACE2.

No.	Compounds	Drug targets	BE a (kcal/mol)	IC50 (μM)	H-bond atoms b
1	Diphyllin	Topo I	−6.72	11.95	Da113, Dc112, Asp533, Arg364
		COX-2	−9.95	0.05	Ala527, Arg120, His90, and Tyr355
		ACE2	−7.07	6.52	Asp350, Asp382
2	Diphyllin O-glucoside	COX-2	−4.43	568.94	Arg120, Gly526, Ser530, Tyr355, Tyr385
		ACE2	−6.59	14.87	Ala348, Arg514, Asn394, His378, Glu375, Pro346
3	Podophyllotoxin	Topo II	−9.45	0.12	Da12, Dt9, Gln778
4	Kaempferol 3-O-glucoside	Topo I	−3.57	2,350.00	Arg364, Arg488, Dg12, Thr718
		Topo II	−5.28	134.95	Dt9, Arg503
5	Camptothecin c	Topo I	−7.57	2.85	Da113, Dc112, Glu356, Lys425
6	5-FU d	Topo I	−3.70	1,950.00	Met428, Tyr426
7	Etoposide e	Topo II	−7.62	2.59	Da12, Gln778
8	Indomethacin f	COX-2	−9.18	0.19	Glu524
9	MLN-4760 g	ACE2	−4.27	738.62	Glu375, Glu402, Thr371
10	Chloroquine h	ACE2	−8.18	1.01	His374, His378, Glu402

^aBE, binding energy.

^bH-bond, hydrogen bond.

^cPositive control.

^dPositive control.

^ePositive control.

^fPositive control.

^gPositive control.

^hPositive control.

Ala, alanine; Asp, aspartic acid; Arg, arginine; Gln, glutamine; Glu, glutamic acid; Gly, glycine; His, histidine; Lys, lysine; Met, methionine; Ser, serine; Thr, threonine; Tyr, tyrosine.