. 2022 Sep 20;8(9):e10702. doi: 10.1016/j.heliyon.2022.e10702

Table 3.

In silico investigations by molecular docking on the effect of PCs against different SARS-CoV-2 targets.

Reference	Source	Compound	Target proteins	Binding energy (kcal/mol)	Interaction of PCs with amino acid residues of virus targets.
Al-khafaji et al. (2021)	Algal	Dieckol	RBD/ACE2	−7.41	ACE2: (Gly354 and Ala386)^a. RBD: (Lys390, Asp393, Gln396 and Tyr491)^a.
		8,8-Bieckol	RBD/ACE2	−7.25	ACE2: Arg393^a, (Thr324 and Gly354)^b, and (Ala386 and Ala387)^c. RBD: (Arg395, Gly490, Asp392, Gly391 and Gly490)^a, Ile489^c, (Arg395 and Asp392)^d.
		6,6-Bieckol	S protein/TMPRSS2	−9.18	S protein: (Thr827, Val826 and Asn824)^a. TMPRSS2: (Phe194, Pro288 and Pro354)^c.
		Phlorofucofuroeckol B	S protein/TMPRSS2	−8.52	TMPRSS2: (Phe357, Cys241, Thr287 and Glu289)^a, Pro288^b, (Ala243, Pro288, Pro354 and Phe357)^c, and Arg240^d.
Albohy et al. (2020)	Ocimum menthifolium	Apigenin-7-O-rutinoside	3CLpro	−9.1	N.S.
		Didymin	3CLpro	−8.6	N.S.
		Prunin	nsP16/10	−9.3	N.S.
		Acaciin	nsP16/10	−9.4	N.S.
		Isosakuranetin	ACE2-PD	−7.7	N.S.
		Acacetin	ACE2-PD	−7.6	N.S.
		Salvitin	ACE2-PD	−7.5	N.S.
		Isosakuranin	RBD-S protein	−6.9	N.S.
Attia et al. (2021)	Orange peel	Hesperidin	3CLpro	−8.84	Thr 24^a, (Thr 25, His41, Leu27, Asn119, Cys145, Ser123, Leu141 and Gly143)^e, (Met 49 and Tyr118)^f.
Bhatia et al. (2020)	Black tea	Theaflavin 3-O-gallate	3CLpro	−9,80	His163^a, (Leu141, His41, Thr25, Met49, Met165, Glu166, His164, and Gln189)^e, and Cys145^g.
	Pomegranate	Punicalagin	3CLpro	−9.80	(Lys5, Phe140 and Glu288)^a, and (Lys137, Glu288, Leu141, Leu286, Glu166, Glu290, Gly170, Phe140, and Ser139)^e.
	Blackberry	Protocatechuic acid 4-O-glucoside	3CLpro	−9.80	Ser144^a, and (Leu141, Gln189, Met165, Gly143, Glu166, His41, His163, Asn142, Cys145, and Asp187)^e.
Abd El-Mordy et al. (2020)	Mimusops laurifolia	Rutin	3CLpro	−8.21	(Asn142 and Glu166)^a.
		Mearnsitrin III	3CLpro	−7.59	(Phe140, Gln189 and Met49)^a.
		Quercetin 3-O-α-L-rhamnopyranoside	3CLpro	−6.99	(Met165, Met49, Cys145, Gln189 and His 163)^a.
Gentile et al. (2020)	Ecklonia cava	8,8′-Bieckol	3CLpro	−13.7	(His41 and Cys145)^a.
Gentile et al. (2020)	Ecklonia cava	Dieckol	3CLpro	−12.0	(Leu27, Met41, Met49, Met165 and Leu167)^c.
Ghosh et al. (2020)	Camellia sinensis	Epigallocatechin	3CLpro	−7.0	(Ser144, His163 and Gln192)^a, (Ala191, Leu141, Glu166 and Met165)^c, and (Ser46 and Asn142)^h.
		Gallocatechin	3CLpro	−7.1	(Phe140, Glu166, Arg188 and Gln192)^a, (Gln189, Met49, Met165 and Leu141)^c and (Ser46 and Asn142)^h.
		Catechin	3CLpro	−7.1	(Leu141, Gln192, Ser144 and His163)^a, (Leu27 and Met49)^c and (Ser46, Thr24, Thr25 and Thr45)^h.
		Catechin gallate	3CLpro	−7.2	(Ser144, His163, Arg188 and Thr190)^a, (Phe140, Leu141, Met165, Glu166 and His172)^c and Gln189^h.
Harisna et al. (2021)	Propolis	3′ -Methoxydaidzin	3CLpro	−7.7	(Arg188, Glu166, Thr190 and Thr26)^a and Gln189^e.
		Genistin	3CLpro	−7.6	(Arg188, Gln192, Glu166, Thr190 and Thr26)^a and Gln189^e.
		Neobavaisoflavone	3CLpro	−7.6	Tyr54^a, and (Met165, Cys145 and Met49)^f.
		Methylophiopogonone_A	S2 protein	−8.2	(Lys1191, Arg1185, Asn1194, Ser939 and Ser940)^a.
Kulkarni et al. (2020)	Thyme essential oil	Thymol	S RBD	−5.4	N.S.
	Oregano essential oil	Carvacrol	S RBD	−5.2	Ser459^a.
	Eucalyptus essential oil	Eucalyptol	S RBD	−4.3	N.S.
Arokiyaraj et al. (2020)	Geranii Herba	Geraniin	S RBD	−7.58	(Leu441, Thr345, Asn450, Asp442, Arg346, and Ser349)^a.
		Kaempferitrin	S RBD	−5.98	(Tyr451, Thr345, Phe347, Leu441, Arg509, Asp442, and Asn450)^a.
		Kaempferol 7-O-rhamnoside	S RBD	−5.69	(Asn450, Thr345, Phe347 and Ser349)^a.
Mhatre et al. (2021)	Green tea	Epigallocatechin gallate	3CLpro (6LU7)	−8.3	(Tyr54 and Glu166)^a, (Glu166, Met49 and Cys145)^c and (Gly142, Gln189, Arg188, Asn142, Pro52, His41, Leu27, Leu141, Met165, Val42, Thr25, Thr26, Asp187, His163, and His164)^h.
			S RBD	−9.7	(Trp47, Tyr91, Gln96, Arg408 and Ser35)^a, (Ser94, Val50, Arg403, Lys417, Trp47, and Gly416)^c and (Gly92, Thr415, Tyr32, Tyr33, Tyr52, Tyr58, Tyr453, Tyr495, Glu406, Gln409, Asp95, and Asp97)^h.
			PLpro	−8.9	(Gln269, Leu162, Gly160 and Asn109)^a, (His89, Glu161 and Gly160)^c and (Val159, Asp108, Asn109, Cys270, Gly160, Glu161, Gln269, Gln269, and Leu162)^h.
			RdRp	−5.7	(Glu610, Val609 and Ser607)^a, (Pro612 and Lys603)^c and (Asp608, Thr806, Tyr826, Leu805 and Tyr606)^h.
			ACE2 with S RBD	−8.5	(Ile291 and Lys441)^a, (Ile291, Phe438, Met366, Leu370 and Ala413)^c and (Phe428, Asn437, Leu410, Leu418, Glu435, Gln442, Ser409, Asp367, Asp292, Glu430, Pro415, and Thr434)^h.
	Black tea	Theaflavin digallate	3CLpro	−8.4	(Thr26, Thr24, Thr25, Phe140 and Glu166)^a, (Met165, Met49, Cys145 and Thr26)^c and (Asn119, Asp187, Cys44, Ser46, Asn142, His41, His164, His172, Leu27, Leu141, Leu167, Arg188, Gly143, Gln189, Val186, and Thr45)^h.
			S RBD	−11.6	(Ser94, Thr415, Tyr91, Asp95, Asp97, Asp61, and Gln414)^a, (Lys417, Val50 and Arg403)^c and (Arg408, Lys64, Tyr32, Tyr33, Tyr52, Tyr58, Tyr453, Val98, Trp47, Gln409, Gly416, Gly92, Glu406, Ser35, Ser93, Asp405, Ala60, and Leu455)^h.
			PLpro	−11.3	(Val159, Gln269, Thr158, Asn109, Leu162, and Glu161)^a, (His89, Glu161 and Val159)^c and (Cys270, Gln269, Leu162, Gly160, Glu161, Thr158, His89, Asp108, Asn109, and Ser85)^h.
			RdRp	-6.0	(Ser607, Val609 and Lys603)^a and (Pro612, Asp608, Leu805, Tyr606, Glu610, Thr604, and Lys751)^h.
			ACE2 with S RBD	-8.0	Thr434^a, (Leu370, Lys441, Ile291, Asp367, and Ala413)^c and (Thr445, Thr414, Thr276, Tyr279, Phe438, Met336, Asn290, Asn437, Asp292, Ser409, Dlu4435, Gln442, Glu406, and Pro415)^h.
Allam et al. (2021)	Sesamum indicum L. seeds	Hydroxymatairesinol	PLpro	-7.21	(Gly143, Met165 and Ser144)^a.
		Sesamin	PLpro	-6.55	(Thr190 and Gln189)^a and (Gln189 and His41)^f.
		Sesamolin	RDRP	-6.98	(Thr 190 and Gln 189)^a and Gln 189^f.
		Ferulic acid	RDRP	-5.37	(Thr 190 and Gln 189)^a.
Mohammad et al. (2021)	Livistona australis	Genkwanin-6-C-beta-glucopyranoside	nsP10	−7.2	K4346^a, (C4330 and R4331)^e and (C4330 and A4424)^f.
Muhammad et al. (2021)	Moringa oleifera	Ellagic acid	nsP9	−7.1	(Ser47, Lys87 and Asp48)^a and (Asn28, Ser14 and Asp27)^e.
		Chrysin	nsP9	−6.8	Ser6^a and (Leu5, Leu104, Ala108 and Leu113)^f.
		Apigenin	nsP10	−7.1	(Cys4294 and Asn4293)^a, Asn4358^b, (Phe4321, Thr4292, Lys4296, Ala4357 and Gln4289)^e and Pro4290^f.
Omotuyi et al. (2020)	Aframomum melegueta	Apigenin	3CLpro	−7–7	(C145, E166 and H163)^a.
		Quercetin	S-Adenosylmethionine	−8.2	(F149, Y47, D130, G71 and D114)^a.
		Tectochrysin	RBD/ACE2	−8.7	RBD: (Y505, Y495, D405, Y453, R403 and Q943)^a. ACE2: (K353, D30, D38, E35, E37 and N33)^a.
Sherif et al. (2021)	Rhus spp.	Methyl 3,4,5-trihydroxybenzoate	Protease enzyme 6LU7	−81.82	(His164, Leu141¸ Cys145, Ser144 and Phe140)^a.
Suručić et al. (2021)	Pomegranate peel	Punicalin	S protein	−7.41	Ser371^a and (Val367 and Leu368)^f.
		Punicalin	TMPRSS2	−8.17	(Asn97 and Arg405)^h.
		Punicalagin	S protein	−7.31	(Asn370, Asn343 and Ser371)^a and (Leu335, Leu368 and Phe342)^f.
		Punicalagin	TMPRSS2	−7.36	(Arg 405 and Asn 97)^h.
		Gallic acid	Furin	−7.49	(Asp258, Asp301, Asp306, Glu257, His194, Thr365, Thr262, Gly255, Pro256, Ser368, and Ser311)^h.
Utomo et al. (2020)	Citrus sp.	Hesperidin	S protein	−9.61	N.S.
		Hesperidin	RBD-ACE2	−9.50	N.S.
		Hesperetin	S protein	−9.08	N.S.
		Naringenin	PD of S protein	−12.44	N.S.
	Curcuma sp.	Bisdesmethylcurcumin	S protein	−8.64	N.S.
		Curcumin	RBD-ACE2	−9.04	N.S.
		Desmethylcurcumin	RBD-ACE2	−8.04	N.S.
	Alpinia galanga	Galangin	PD of S protein	−12.96	N.S.

Bonds/interactions: ^a Hydrogen, ^b Carbon-hydrogen, ^c Hydrophobic, ^d Electrostatic, ^e Van der Waals, ^f Pi, ^g Covalent, and ^h Polar.

N.S.: Not specified.