Table 4.

Summary binding energy results of the selected PoPEx constituents on the selected protein targets

Protein target	Compound	Binding energy [kcal/mol]	Interacting amino acid residues
S glycoprotein	Punicalin	−7.406	Ser 371, Leu 368, Val 367
	Punicalagin	−7.312	Asn 343, Asn 370, Ser 371, Leu 335, Leu 368, Phe 342
	Lopinavir	−6.508	Ala 363, Asp 364, Leu 335, Leu 368, Phe 374, Val 362
	Ellagic acid	−6.114	Ala 372, Phe 377, Tyr 369
	Umifenovir	−5.821	Cys 336, Leu 368, Phe 338, Phe 342, Val 362, Val 367
	Gallic acid	−4.808	Phe 374, Tyr 369
ACE2	Lopinavir	−7.512	Asn 290, Asp 367, Glu 406, Ile 291, Leu 370, Lys 441, Met 366, Thr 276, Thr 445
	Punicalin	−7.353	Asn 290, Asp 292, Asp 367, Lys 441, Ser 280
	Punicalagin	−7.144	Asp 292, Lys 441, Phe 428, Pro 289
	Ellagic acid	−6.854	Asp 292, Asp 367, Gln 442, Lys 441
	Umifenovir	−6.558	Ala 413, Asp 367, Glu 406, Leu 370, Leu 410, Lys 441, Ser 409
	Gallic acid	−5.244	Gln 442, Ile 291, Lys 441, Thr 445
Furin	Punicalin	−9.725	Asp 258, Glu 257, Gly 255, His 194, Pro 256, Ser 368, Thr 365
	Punicalagin	−9.385	Arg 298, Asp 259, Gly 366, His 194
	Ellagic acid	−7.801	Ala 532, Arg 490, Gly 307, Ser 311, Trp 531
	Gallic acid	−7.486	Asp 258, Asp 301, Asp 306, Cys 303, Glu 257, Pro 256, Thr 262
	Sulconazole	−6.923	Ala 532, Phe 528, Trp 531, Val 263
TMPRSS2	Punicalin	−8.168	Arg 87, Arg 91, Arg 405, Asn 97, Met 404
	Punicalagin	−7.358	Arg 87, Arg 91, Arg 405, Asn 97, Gly 408, Met 404
	Camostat	−7.069	Arg 87, Arg 405, Asn 97, Met 404, Phe 99
	Ellagic acid	−6.829	Arg 87, Arg 405
	Gallic acid	5.709	Ala 88, Arg 91, Asp 92, Asp 129, Tyr 401

ACE2- angiotensin converting enzyme 2; TMPRSS2 - transmembrane serine protease 2