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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
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
  1. 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