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PMC:7128678 / 9990-11094 JSONTXT

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LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
301 796-802 Gene denotes CLQ-OH
302 705-723 Chemical denotes hydroxychloroquine MESH:D006886
303 725-731 Chemical denotes CLQ-OH
304 750-762 Chemical denotes sialic acids MESH:D012794
305 812-846 Chemical denotes N-acetyl-9-O-acetylneuraminic acid MESH:C025676
306 848-855 Chemical denotes 9-O-SIA
307 946-952 Chemical denotes CLQ-OH
308 1014-1020 Chemical denotes CLQ-OH
309 1087-1095 Chemical denotes hydrogen MESH:D006859
316 6-12 Chemical denotes CLQ-OH
317 113-119 Chemical denotes CLQ-OH
318 310-316 Chemical denotes CLQ-OH
319 350-361 Chemical denotes sialic acid MESH:D019158
320 389-397 Chemical denotes hydrogen MESH:D006859
321 430-438 Chemical denotes hydrogen MESH:D006859

LitCovid-PMC-OGER-BB

Id Subject Object Predicate Lexical cue
T230 91-98 GO:0032991 denotes complex
T231 298-300 CHEBI:46882;CHEBI:46882 denotes OH
T232 301-306 CHEBI:24433;CHEBI:24433 denotes group
T233 350-361 CHEBI:26667;CHEBI:26667 denotes sialic acid
T234 567-574 GO:0032991 denotes complex
T235 705-723 CHEBI:5801;DG_20;CHEBI:5801 denotes hydroxychloroquine
T236 750-762 CHEBI:26667;CHEBI:26667 denotes sialic acids
T237 812-846 CHEBI:21500;CHEBI:21500 denotes N-acetyl-9-O-acetylneuraminic acid
T238 884-891 GO:0032991 denotes complex

LitCovid-PD-CLO

Id Subject Object Predicate Lexical cue
T64 17-23 http://purl.obolibrary.org/obo/UBERON_0000473 denotes tested
T65 179-180 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T66 181-182 http://purl.obolibrary.org/obo/CLO_0001021 denotes b
T67 387-388 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T68 661-663 http://purl.obolibrary.org/obo/CLO_0053799 denotes 45
T69 765-766 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T70 767-768 http://purl.obolibrary.org/obo/CLO_0001021 denotes b

LitCovid-PD-CHEBI

Id Subject Object Predicate Lexical cue chebi_id
T167 301-306 Chemical denotes group http://purl.obolibrary.org/obo/CHEBI_24433
T168 350-361 Chemical denotes sialic acid http://purl.obolibrary.org/obo/CHEBI_26667
T169 357-361 Chemical denotes acid http://purl.obolibrary.org/obo/CHEBI_37527
T170 389-397 Chemical denotes hydrogen http://purl.obolibrary.org/obo/CHEBI_49637
T171 430-438 Chemical denotes hydrogen http://purl.obolibrary.org/obo/CHEBI_49637
T172 705-723 Chemical denotes hydroxychloroquine http://purl.obolibrary.org/obo/CHEBI_5801
T173 750-762 Chemical denotes sialic acids http://purl.obolibrary.org/obo/CHEBI_26667
T174 757-762 Chemical denotes acids http://purl.obolibrary.org/obo/CHEBI_37527
T175 812-846 Chemical denotes N-acetyl-9-O-acetylneuraminic acid http://purl.obolibrary.org/obo/CHEBI_21500
T176 814-820 Chemical denotes acetyl http://purl.obolibrary.org/obo/CHEBI_40574|http://purl.obolibrary.org/obo/CHEBI_46887
T178 842-846 Chemical denotes acid http://purl.obolibrary.org/obo/CHEBI_37527
T179 1087-1095 Chemical denotes hydrogen http://purl.obolibrary.org/obo/CHEBI_49637

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T76 0-86 Sentence denotes Next, CLQ-OH was tested to assess whether it could, as CLQ, bind to 9-O-SIA (Fig. 3 ).
T77 87-278 Sentence denotes The complex obtained with CLQ-OH was very similar to that obtained with CLQ [compare Fig. 3(a,b) with Fig. 2(e,f), although several conformational adjustments occurred during the simulations.
T78 279-415 Sentence denotes Interestingly, the OH group of CLQ-OH reinforced the binding of CLQ to sialic acid through establishment of a hydrogen bond Fig. 3(c,d).
T79 416-674 Sentence denotes Overall, this hydrogen bond compensated for the slight loss of energy caused by the conformational rearrangement, and the energy of interaction of the complex was estimated to be -46 kJ.mol−1, which is very close to the value obtained for CLQ (-45 kJ.mol−1).
T80 675-857 Sentence denotes Fig. 3 Molecular modelling of hydroxychloroquine (CLQ-OH) interaction with sialic acids. (a,b) Surface representation of CLQ-OH bound to N-acetyl-9-O-acetylneuraminic acid (9-O-SIA).
T81 858-902 Sentence denotes Two opposite views of the complex are shown.
T82 903-1104 Sentence denotes Note the geometric complementarity between CLQ-OH (in blue) and 9-O-SIA (in red). (c,d) Molecular mechanism of CLQ-OH binding to 9-O-SIA: combination of electrostatic interactions and hydrogen bonding.