Identification of zinc-binding peptides in ADAM17-inhibiting whey protein hydrolysates using IMAC-Zn2+ coupled with shotgun peptidomics

Udechukwu, M. Chinonye; Dang, Chi; Udenigwe, Chibuike C.

doi:10.1186/s43014-020-00048-4

Food Production, Processing and Nutrition

Table 2 In silico absorption, distribution, metabolism, excretion and toxicity (ADME/Tox) profile of whey protein-derived zinc-binding peptides

From: Identification of zinc-binding peptides in ADAM17-inhibiting whey protein hydrolysates using IMAC-Zn²⁺ coupled with shotgun peptidomics

Peptide sequence	Physiochemical properties					Toxicity	Lipophilicity		Drug-likeness		Pharmacokinetics
Peptide sequence	MW (g/mol) < 500	ROTB (n) < 10	HBA (n) < 10	HBD (n) < 5	ESOL Log S	SVM score (< 0.0)	TPSA (Å²) < 140	CLogP (o/w) < 5	Bioavailability score	Lipinski filter	GIA	P-glycoprotein substrate	CYP3A4 Inhibitor
HHKAPGPEDSLHEQ	1581.64	62	28	22	1.96 (HS)	−1.55 Non-toxin	711.32	−6.21	0.17	No	Low	Yes	No
TPVVVPPFLQPEVM	1552.87	54	20	14	−5.97 (MS)	−1.16 Non-toxin	532.38	0.17	0.11	No	Low	Yes	No
VEELKPTPEGDLEIL	1681.88	69	29	21	−1.85 (VS)	−1.15 Non-toxin	685.59	−2.46	0.11	No	Low	Yes	No
LVRTPEVDDE	1172.24	47	22	18	−0.27 (VS)	−0.84 Non-toxin	547.76	−3.89	0.11	No	Low	Yes	No
ELKPTPEGDLEIL	1453.63	59	25	18	−1.13 (VS)	−1.41 Non-toxin	590.39	−2.16	0.11	No	Low	Yes	No
DHKSEEDKHLKIR	1634.79	73	30	27	4.89 (HS)	−0.84 Non-toxin	779.27	−6.05	0.17	No	Low	Yes	No
EKTKIPAVF	1032.23	41	16	13	−0.61 (VS)	−1.45 Non-toxin	396.9	−1.06	0.17	No	Low	Yes	No
TPVVVPPLQPE	1175.37	39	17	11	−3.05 (S)	−1.25 Non-toxin	419.78	−1.14	0.11	No	Low	Yes	No
KILDKVGIN	999.21	44	16	14	0.42 (HS)	−1.27 Non-toxin	428.55	−1.52	0.17	No	Low	Yes	No
VIESPPEIN	997.1	37	17	12	−0.81 (VS)	−0.43 Non-toxin	416.46	−2.18	0.11	No	Low	Yes	No
YWLAHK	816.95	28	11	11	−2.51 (S)	−1.14 Non-toxin	299.54	0.89	0.17	No	Low	Yes	No
KTKIPAVF	903.12	35	13	11	−2.14 (S)	−1.37 Non-toxin	330.52	0.18	0.17	No	Low	Yes	No
SWMHQPHQPLPPTVM	1786.08	62	23	19	−4.09 (MS)	−1.29 Non-toxin	685.95	−2.33	0.17	No	Low	Yes	No
DTDYKKY	931.99	36	18	15	2.57 (HS)	−0.51 Non-toxin	425.25	−3.33	0.17	No	Low	Yes	No
VRTPEVDDE	1059.08	42	21	17	0.77 (HS)	−0.79 Non-toxin	518.66	−4.25	0.11	No	Low	Yes	No
WMHQPHQPLPPTVM	1699.01	58	21	17	−4.64 (MS)	−1.22 Non-toxin	636.62	−1.4	0.17	No	Low	Yes	No
TMKGLIQ	789.98	34	12	11	−0.19 (VS)	−0.85 Non-toxin	352.56	−1.04	0.17	No	Low	No	No
HQPHQPLPPTVMFPPQ	1851.14	62	24	17	−4.15 (MS)	−1.03 Non-toxin	679.24	−3.37	0.17	No	Low	Yes	No
YWLAH	688.77	21	9	9	−2.52 (S)	−0.88 Non-toxin	244.42	0.69	0.17	No	Low	No	No
HKEMPFPKYPVEPF	1746.04	62	24	17	−3.34 (S)	−1.32 Non-toxin	607.31	−1.09	0.17	No	Low	Yes	No
LSFNPY	739.82	24	11	9	−1.50 (VS)	−0.85 Non-toxin	283.58	− 0.4	0.17	No	Low	Yes	No
FYAPELL	851.98	29	12	9	−2.87 (S)	−1.42 Non-toxin	286.66	0.95	0.11	No	Low	Yes	No
KIPAVF	673.84	24	9	7	−2.32 (S)	−1.1 Non-toxin	226.05	0.75	0.17	No	Low	No	No
SVMHQPHQPLPPTVMFPPQ	2168.54	76	28	21	−5.05 (MS)	−0.76 Non-toxin	812.07	−4.34	0.17	No	Low	Yes	No

Abbreviations: MW molecular weight (g/mol); ROTB (n) rotatable bonds; HBA (n) hydrogen bond acceptors; HBD (n) hydrogen bond donors; ESOL estimated solubility based on (Delaney 2004) with solubility classes in bracket (HS highly soluble, VS very soluble, MS moderately soluble, S soluble); Toxicity SVM score (BIOPEP and ToxinPred), support vector machine score based on (Gupta et al. 2013); TPSA (Å²) topological polar surface area; CLogP (o/w) logarithm of compound partition coefficient between n-octanol and water; Bioavailability score, probability of F > 10% in rat, implemented from (Martin 2005); Lipinski filter (based on Lipinski rules of 5, all peptides showed 3 violations); GIA, gastrointestinal absorption; P-glycoprotein substrate, permeability-glycoprotein substrate SVM model (SwissADME); CYP3A4, cytochrome P450 3A4

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ISSN: 2661-8974

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