Table 1.

Molecular docking for ACE2 protecting peptides

	Peptide sequences	Docking protein	dG_cross	dSASA_int	sc_value	I_sc
AYp28	KKKKKKVEGFNCYFPLQS	ACE2	-34.4496	1531.23655	0.56795	-33.70445
AYp26	KKKKKKYKYRYLRHGKLR	ACE2	-32.54045	1507.7399	0.5771	-31.19635
AYp7	DDDDDDYLYRLF	ACE2	-32.4877	1193.2851	0.65285	-31.74535
AYp5	KKKKKKYLYRLF	ACE2	-32.40755	1338.0122	0.607	-30.8578
AYp27	VEGFNCYFPLQS	ACE2	-31.5179	1121.02775	0.65705	-32.3374
AYp24	KKKKKKYLYRLFRKSNLK	ACE2	-31.07315	1419.467	0.6084	-29.8306
AYp8	KKKKKKYKYRLF	ACE2	-29.72035	1286.8167	0.61665	-28.97565
AYp19	DDDDDDYKYRYL	ACE2	-29.18715	1194.00725	0.59665	-29.30365
AYp21	RRRRRRYKYRYL	ACE2	-28.97495	1373.1271	0.59535	-29.22065
AYp10	KKKKKKRLFRKS	ACE2	-28.70975	1287.17935	0.61905	-28.1619
AYp18	KKKRRRYKYRYL	ACE2	-28.53455	1343.1097	0.60045	-28.51735
AYp22	HHHYKYRYL	ACE2	-27.98075	1258.0382	0.66075	-28.19665
AYp4	KKKYLYRLF	ACE2	-27.1139	1002.9328	0.67	-26.63285
AYp17	KKKKKKYKYRYL	ACE2	-26.4989	1268.80585	0.59355	-26.3129
AYp20	RRRYKYRYL	ACE2	-25.6448	1012.5298	0.65965	-25.30435
AYp25	YKYRYLRHGKLR	ACE2	-25.5586	1121.8961	0.65115	-25.36815
AYp16	KKKYKYRYL	ACE2	-25.5087	1046.48955	0.64195	-25.20135
AYp23	YLYRLFRKSNLK	ACE2	-24.96605	1137.3647	0.633	-25.1026
AYp3	YLYRLF	ACE2	-21.6518	760.0564	0.7118	-21.45285
AYp15	YKYRYL	ACE2	-20.5782	749.1877	0.71115	-20.7058
AYp9	RLFRKS	ACE2	-17.67025	535.34135	0.70165	-16.7909

Solvent-accessible surface area buried at the interface in square angstroms (dSASA_int);

Binding energy of the interface calculated with cross-interface energy terms (dG_cross);

Interface score (I_sc, sum over energy contributed by interface residues of both parteners);

Shape complementarity score (sc_value, range 0~1)