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. 2018 Feb 23;13(2):e0193628. doi: 10.1371/journal.pone.0193628

Correction: Identification of potential antimicrobials against Salmonella typhimurium and Listeria monocytogenes using Quantitative Structure-Activity Relation modeling

The PLOS ONE Staff
PMCID: PMC5825146  PMID: 29474496

Tables 2 and 3 incorrectly show only the top 5 compounds against S. typhimurium and L. monocytogenes, respectively, rather than the top 10. The publisher apologizes for these errors. Please see the corrected Tables 2 and 3 here.

Table 2. Top 10 compounds against S. typhimurium in terms of log(MIC).

SMILES Structure of Potential Compounds log(MIC) (μg/ml) SMILES Structure of Potential Compounds log(MIC) (μg/ml)
S. typhimurium (model 76)
C[C@@]12CC[C@]3(CC[C@H](C3C1CCC4[C@]2(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C (= C)C[N+]6 = CC = CC = C6)CO 0.606 C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C (= C)C[N+]6 = CC = C(C = C6)N(C)C)C (= O)O.[Br-] 0.7165
CC1 = CC (= C[N+] (= C1)CC (= C)[C@@H]2CC[C@]3(C2C4CCC5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(CC3)C)C)(C)C)O)C)CO)C 0.6082 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC = C4[C@@]3(CC[C@@H](C4)[N+]5 = CC = CC = C5)C)C.I 0.9018
C[C@@]12CC[C@]3(CC[C@H](C3C1CCC4[C@]2(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C (= C)C[N+]6 = CC = C(C = C6)N(C)C)CO 0.6207 C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC = C4[C@@]3(CCC(C4)[N+]5 = CC = CC = C5)C)C 0.9018
C[C@@]12CC[C@]3(CC[C@H](C3C1CCC4[C@]2(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C (= C)C[N+]6 = CC = CC (= C6)CO)CO 0.6251 CC1 = CC = C(C = C1)S (= O) (= O)[O-].CC1 = CC = [N+](C = C1)C2CCC3(C4CCC5(C(C4CC = C3C2)CCC5C(C)CCCC(C)C)C)C 0.9069
C[C@@]12CC[C@]3(CC[C@H](C3C1CCC4[C@]2(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C (= C)C[N+]6 = CC = C(C = C6)CO)CO 0.6273 CC1 = CC = C(C = C1)S (= O) (= O)O.CC(C)CCCC(C)C1CCC2C1(CCC3C2CC = C4C3(CCC(C4)[N+]5 = CC = CC (= C5)C#N)C)C 0.9268

Table 3. Top 10 against L. monocytogenes in terms of log(MIC).

SMILES Structure of Potential Compounds log(MIC) (μg/ml) SMILES Structure of Potential Compounds log(MIC) (μg/ml)
L. monocytogenes (model 90)
CCCCCCCCCCCCCCCC[N+]1 = CC = C(C2 = CC = CC = C21)CC(C3 = C(NC4 = CC = CC = C43)C)O -1.8558 CCCCCCCCCCCCCCCC[N+]1 = CC = C(C = C1)CC -1.6392
CC1 = CC (= C[N+] (= C1)CC (= O)C2 = CC3 = C(C = C2)C4 = CC = CC = C4C3)C.[Br-] -1.7315 CCCCCCCCCCCCCCCC[N+]1 = CC = C(C = C1)CCS (= O) (= O)O -1.6392
CC1 = CC = CC2 = NC (= C(N12)NC(C)(C)CC(C)(C)C)C3 = CC4 = CC = CC = C4C5 = CC = CC = C53 -1.7252 CC(C)(C)CC(C)(C)NC1 = C(N = C2N1C = C(C = C2)Br)C3 = C4C = CC = CC4 = CC5 = CC = CC = C53 -1.6212
CC1 = C[N+] (= CC = C1)CCCCCC2 = CC (= CC = C2)CCCCC[N+]3 = CC = CC (= C3)C -1.7101 CC(C)(C)CC(C)(C)NC1 = C(N = C2N1C = CC = C2)C3 = C4C = CC = CC4 = CC5 = CC = CC = C53 -1.6212
CC1 = C[N+] (= CC = C1)CCCCCC2 = CC (= CC = C2)CCCCC[N+]3 = CC = CC (= C3)C.[Br-].[Br-] -1.7101 CC(C)(C)CC(C)(C)NC1 = C(N = C2N1C = CC = C2)C3 = CC4 = CC = CC = C4C5 = CC = CC = C53 -1.6212

Reference


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