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PMC:7128678 / 6531-8021 JSONTXT

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LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
176 55-61 Chemical denotes CLQ-OH
177 65-70 Chemical denotes water MESH:D014867
193 933-944 Chemical denotes chloroquine MESH:D002738
194 955-973 Chemical denotes hydroxychloroquine MESH:D006886
195 975-981 Chemical denotes CLQ-OH
196 997-1003 Chemical denotes CLQ-OH
197 1009-1015 Chemical denotes CLQ-OH
198 1040-1046 Chemical denotes CLQ-OH
199 1050-1055 Chemical denotes water MESH:D014867
200 1108-1113 Chemical denotes water MESH:D014867
201 1133-1134 Chemical denotes c MESH:D002244
202 1184-1190 Chemical denotes carbon MESH:D002244
203 1199-1207 Chemical denotes nitrogen MESH:D009584
204 1215-1221 Chemical denotes oxygen MESH:D010100
205 1228-1236 Chemical denotes hydrogen MESH:D006859
206 1266-1274 Chemical denotes chlorine MESH:D002713
207 1291-1297 Chemical denotes CLQ-OH
217 106-112 Chemical denotes CLQ-OH
218 234-240 Chemical denotes CLQ-OH
219 303-308 Chemical denotes water MESH:D014867
220 348-354 Chemical denotes CLQ-OH
221 508-513 Chemical denotes water MESH:D014867
222 631-636 Chemical denotes water MESH:D014867
223 657-663 Chemical denotes CLQ-OH
224 772-778 Chemical denotes CLQ-OH
225 831-836 Chemical denotes water MESH:D014867
230 1330-1335 Chemical denotes water MESH:D014867
231 1372-1378 Chemical denotes CLQ-OH
232 1460-1472 Chemical denotes sialic acids MESH:D012794
233 1477-1489 Chemical denotes gangliosides MESH:D005732

LitCovid-PMC-OGER-BB

Id Subject Object Predicate Lexical cue
T146 65-70 CHEBI:15377;CHEBI:15377 denotes water
T147 176-185 CHEBI:36357;CHEBI:36357 denotes molecules
T148 216-224 CHEBI:29191;CHEBI:29191 denotes hydroxyl
T149 225-230 CHEBI:24433;CHEBI:24433 denotes group
T150 247-249 CHEBI:46882;CHEBI:46882 denotes OH
T151 250-255 CHEBI:24433;CHEBI:24433 denotes group
T152 303-308 CHEBI:15377;CHEBI:15377 denotes water
T153 342-346 CHEBI:23888;CHEBI:23888 denotes drug
T154 508-513 CHEBI:15377;CHEBI:15377 denotes water
T155 514-523 CHEBI:36357;CHEBI:36357 denotes molecules
T156 631-636 CHEBI:15377;CHEBI:15377 denotes water
T157 637-646 CHEBI:36357;CHEBI:36357 denotes molecules
T158 831-836 CHEBI:15377;CHEBI:15377 denotes water
T159 837-846 CHEBI:36357;CHEBI:36357 denotes molecules
T160 933-944 CHEBI:3638;DG_10;CHEBI:3638 denotes chloroquine
T161 955-973 CHEBI:5801;DG_20;CHEBI:5801 denotes hydroxychloroquine
T162 1050-1055 CHEBI:15377;CHEBI:15377 denotes water
T163 1108-1113 CHEBI:15377;CHEBI:15377 denotes water
T164 1119-1128 CHEBI:36357;CHEBI:36357 denotes molecules
T165 1266-1274 CHEBI:33910;CHEBI:33910 denotes chlorine
T166 1275-1279 CHEBI:33250;CHEBI:33250 denotes atom
T174 1330-1335 CHEBI:15377;CHEBI:15377 denotes water
T175 1449-1454 CHEBI:23888;CHEBI:23888 denotes drugs
T176 1460-1472 CHEBI:26667;CHEBI:26667 denotes sialic acids
T177 1477-1489 CHEBI:30563;CHEBI:30563 denotes gangliosides

LitCovid-PD-FMA-UBERON

Id Subject Object Predicate Lexical cue fma_id
T37 495-497 Body_part denotes Å2 http://purl.org/sig/ont/fma/fma66595
T38 1477-1489 Body_part denotes gangliosides http://purl.org/sig/ont/fma/fma82816

LitCovid-PD-UBERON

Id Subject Object Predicate Lexical cue uberon_id
T3 1158-1162 Body_part denotes tube http://purl.obolibrary.org/obo/UBERON_0000025

LitCovid-PD-CLO

Id Subject Object Predicate Lexical cue
T39 134-135 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T40 136-137 http://purl.obolibrary.org/obo/CLO_0001021 denotes b
T41 205-206 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T42 256-259 http://purl.obolibrary.org/obo/CLO_0051582 denotes has
T43 260-261 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T44 365-366 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T45 472-473 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T46 495-497 http://purl.obolibrary.org/obo/CLO_0001562 denotes Å2
T47 495-497 http://purl.obolibrary.org/obo/CLO_0001563 denotes Å2
T48 985-986 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T49 994-995 http://purl.obolibrary.org/obo/CLO_0001021 denotes b
T50 1158-1162 http://purl.obolibrary.org/obo/UBERON_0000025 denotes tube

LitCovid-PD-CHEBI

Id Subject Object Predicate Lexical cue chebi_id
T89 65-70 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T90 176-185 Chemical denotes molecules http://purl.obolibrary.org/obo/CHEBI_25367
T91 216-230 Chemical denotes hydroxyl group http://purl.obolibrary.org/obo/CHEBI_43176
T92 216-224 Chemical denotes hydroxyl http://purl.obolibrary.org/obo/CHEBI_29191
T93 225-230 Chemical denotes group http://purl.obolibrary.org/obo/CHEBI_24433
T94 250-255 Chemical denotes group http://purl.obolibrary.org/obo/CHEBI_24433
T95 303-308 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T96 342-346 Chemical denotes drug http://purl.obolibrary.org/obo/CHEBI_23888
T97 508-513 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T98 514-523 Chemical denotes molecules http://purl.obolibrary.org/obo/CHEBI_25367
T99 631-636 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T100 637-646 Chemical denotes molecules http://purl.obolibrary.org/obo/CHEBI_25367
T101 831-836 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T102 837-846 Chemical denotes molecules http://purl.obolibrary.org/obo/CHEBI_25367
T103 933-944 Chemical denotes chloroquine http://purl.obolibrary.org/obo/CHEBI_3638
T104 955-973 Chemical denotes hydroxychloroquine http://purl.obolibrary.org/obo/CHEBI_5801
T105 1050-1055 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T106 1108-1113 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T107 1119-1128 Chemical denotes molecules http://purl.obolibrary.org/obo/CHEBI_25367
T108 1184-1190 Chemical denotes carbon http://purl.obolibrary.org/obo/CHEBI_27594|http://purl.obolibrary.org/obo/CHEBI_33415
T110 1199-1207 Chemical denotes nitrogen http://purl.obolibrary.org/obo/CHEBI_25555
T111 1215-1221 Chemical denotes oxygen http://purl.obolibrary.org/obo/CHEBI_25805
T112 1228-1236 Chemical denotes hydrogen http://purl.obolibrary.org/obo/CHEBI_49637
T113 1266-1279 Chemical denotes chlorine atom http://purl.obolibrary.org/obo/CHEBI_23116
T114 1266-1274 Chemical denotes chlorine http://purl.obolibrary.org/obo/CHEBI_29310
T115 1275-1279 Chemical denotes atom http://purl.obolibrary.org/obo/CHEBI_33250
T116 1330-1335 Chemical denotes water http://purl.obolibrary.org/obo/CHEBI_15377
T117 1449-1454 Chemical denotes drugs http://purl.obolibrary.org/obo/CHEBI_23888
T118 1460-1472 Chemical denotes sialic acids http://purl.obolibrary.org/obo/CHEBI_26667
T119 1467-1472 Chemical denotes acids http://purl.obolibrary.org/obo/CHEBI_37527
T120 1477-1489 Chemical denotes gangliosides http://purl.obolibrary.org/obo/CHEBI_28892

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T50 0-70 Sentence denotes 3.1 Structural and conformational analysis of CLQ and CLQ-OH in water
T51 71-139 Sentence denotes The chemical structures of CLQ and CLQ-OH are shown in Fig. 1 (a,b).
T52 140-241 Sentence denotes The only difference between the two molecules is the presence of a terminal hydroxyl group in CLQ-OH.
T53 242-347 Sentence denotes This OH group has a marked influence on the conformation and water-solubilization properties of the drug.
T54 348-454 Sentence denotes CLQ-OH may adopt a wide range of conformations, the most stable being the extended one shown in Fig. 1(c).
T55 455-674 Sentence denotes When immersed in a periodic box of 31.5 Å2 with 1042 water molecules, the system reached, at equilibrium, an estimated energy of interaction of -92 kJ.mol−1, accounting for 56 water molecules solvating CLQ-OH Fig. 1(d).
T56 675-789 Sentence denotes In contrast, due to an intramolecular hydrophobic effect, CLQ appeared to be more condensed than CLQ-OH Fig. 1(e).
T57 790-903 Sentence denotes At equilibrium, CLQ was surrounded by 58 water molecules with an energy of interaction of -79 kJ.mol−1 Fig. 1(f).
T58 904-1114 Sentence denotes Fig. 1 Chemical structure of chloroquine (CLQ) and hydroxychloroquine (CLQ-OH). (a) CLQ. (b) CLQ-OH. (c) CLQ-OH extended conformer. (d) CLQ-OH in water. (e) Typical condensed conformer of CLQ. (f) CLQ in water.
T59 1115-1245 Sentence denotes The molecules in (c–f) are shown in either tube or sphere rendering (carbon, green; nitrogen, blue; oxygen, red; hydrogen, white).
T60 1246-1323 Sentence denotes In (c) and (e), the chlorine atom of CLQ and CLQ-OH is indicated by an arrow.
T61 1324-1490 Sentence denotes These water-compatible conformations of CLQ and CLQ-OH were used as initial conditions for studying the interaction of these drugs with sialic acids and gangliosides.