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PMC:7247521 / 25336-27353 JSONTXT

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LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
361 1323-1327 Gene denotes OCT2 Gene:6582
362 1129-1134 Species denotes Human Tax:9606
363 1214-1219 Species denotes Human Tax:9606
364 1416-1421 Species denotes Human Tax:9606
365 1472-1475 Species denotes Rat Tax:10116
366 1074-1079 Chemical denotes Caco2
367 1302-1304 Chemical denotes TC MESH:D013667
368 1386-1390 Chemical denotes MTDD
369 960-968 Disease denotes toxicity MESH:D064420
370 1376-1384 Disease denotes toxicity MESH:D064420
371 1482-1490 Disease denotes Toxicity MESH:D064420
372 1503-1517 Disease denotes Hepatotoxicity MESH:D056486
373 1523-1541 Disease denotes Skin Sensitisation MESH:D012871
374 1554-1562 Disease denotes toxicity MESH:D064420
375 1081-1087 CellLine denotes Caco-2 CVCL:0025
383 1875-1883 Gene denotes Helicase Gene:164045
384 1942-1947 Gene denotes PLpro Gene:43740578
385 1959-1963 Gene denotes Mpro Gene:8673700
386 1975-1979 Gene denotes Mpro Gene:8673700
387 1912-1920 Gene denotes Helicase Gene:164045
388 1804-1812 Disease denotes COVID-19 MESH:C000657245
389 2002-2005 Disease denotes XCH

LitCovid-PMC-OGER-BB

Id Subject Object Predicate Lexical cue
T284 48-52 CHEBI:23888;CHEBI:23888 denotes drug
T285 107-116 CHEBI:36357;CHEBI:36357 denotes compounds
T286 392-401 CHEBI:36357;CHEBI:36357 denotes compounds
T287 544-548 CHEBI:23888;CHEBI:23888 denotes drug
T288 595-604 CHEBI:36357;CHEBI:36357 denotes compounds
T289 668-684 UBERON:0005409 denotes gastrointestinal
T290 1009-1018 CHEBI:36357;CHEBI:36357 denotes compounds
T291 1074-1079 CL_1 denotes Caco2
T292 1081-1087 CL_1 denotes Caco-2
T293 1106-1116 UBERON:0000160 denotes Intestinal
T294 1129-1134 SP_6;NCBITaxon:9606 denotes Human
T295 1214-1219 SP_6;NCBITaxon:9606 denotes Human
T296 1227-1238 UBERON:0000120 denotes Blood Brain
T297 1261-1264 UBERON:0001017 denotes CNS
T298 1266-1288 UBERON:0001017 denotes Central Nervous System
T299 1323-1327 PR:000013036 denotes OCT2
T300 1329-1334 UBERON:0002113 denotes Renal
T301 1335-1349 CHEBI:25697;CHEBI:25697;PR:000014988 denotes Organic Cation
T302 1350-1363 PR:000014988 denotes Transporter 2
T303 1416-1421 SP_6;NCBITaxon:9606 denotes Human
T304 1424-1428 PR:P11308 denotes hERG
T305 1435-1439 PR:P11308 denotes hERG
T306 1467-1471 UBERON:0000165 denotes Oral
T307 1472-1475 NCBITaxon:10114 denotes Rat
T308 1543-1545 UBERON:0001448 denotes MT
T309 1772-1781 CHEBI:36357;CHEBI:36357 denotes compounds
T310 1804-1812 SP_7 denotes COVID-19
T311 1833-1842 PG_2 denotes E protein
T312 1844-1847 CHEBI:24870;CHEBI:24870 denotes ion
T313 1868-1873 PR:000000125 denotes nsp13
T314 1905-1910 PR:000000125 denotes nsp13
T315 1968-1970 CHEBI:15379;CHEBI:15379 denotes O2

LitCovid-PD-FMA-UBERON

Id Subject Object Predicate Lexical cue fma_id
T74 1106-1116 Body_part denotes Intestinal http://purl.org/sig/ont/fma/fma7199
T75 1137-1141 Body_part denotes Skin http://purl.org/sig/ont/fma/fma7163
T76 1143-1147 Body_part denotes Skin http://purl.org/sig/ont/fma/fma7163
T77 1227-1232 Body_part denotes Blood http://purl.org/sig/ont/fma/fma9670
T78 1233-1238 Body_part denotes Brain http://purl.org/sig/ont/fma/fma50801
T79 1261-1264 Body_part denotes CNS http://purl.org/sig/ont/fma/fma55675
T80 1266-1288 Body_part denotes Central Nervous System http://purl.org/sig/ont/fma/fma55675
T81 1274-1288 Body_part denotes Nervous System http://purl.org/sig/ont/fma/fma7157
T82 1523-1527 Body_part denotes Skin http://purl.org/sig/ont/fma/fma7163
T83 1813-1821 Body_part denotes proteins http://purl.org/sig/ont/fma/fma67257
T84 1835-1842 Body_part denotes protein http://purl.org/sig/ont/fma/fma67257

LitCovid-PD-UBERON

Id Subject Object Predicate Lexical cue uberon_id
T18 1137-1141 Body_part denotes Skin http://purl.obolibrary.org/obo/UBERON_0000014
T19 1143-1147 Body_part denotes Skin http://purl.obolibrary.org/obo/UBERON_0000014
T20 1227-1246 Body_part denotes Blood Brain Barrier http://purl.obolibrary.org/obo/UBERON_0000120
T21 1261-1264 Body_part denotes CNS http://purl.obolibrary.org/obo/UBERON_0001017
T22 1266-1288 Body_part denotes Central Nervous System http://purl.obolibrary.org/obo/UBERON_0001017
T23 1523-1527 Body_part denotes Skin http://purl.obolibrary.org/obo/UBERON_0000014

LitCovid-PD-MONDO

Id Subject Object Predicate Lexical cue mondo_id
T59 1804-1812 Disease denotes COVID-19 http://purl.obolibrary.org/obo/MONDO_0100096

LitCovid-PD-CLO

Id Subject Object Predicate Lexical cue
T166 567-568 http://purl.obolibrary.org/obo/CLO_0001020 denotes A
T167 770-771 http://purl.obolibrary.org/obo/CLO_0001020 denotes A
T168 791-792 http://purl.obolibrary.org/obo/CLO_0001021 denotes B
T169 1074-1079 http://purl.obolibrary.org/obo/CLO_0002172 denotes Caco2
T170 1074-1079 http://purl.obolibrary.org/obo/CLO_0051943 denotes Caco2
T171 1074-1079 http://purl.obolibrary.org/obo/CLO_0051958 denotes Caco2
T172 1074-1079 http://purl.obolibrary.org/obo/CLO_0051960 denotes Caco2
T173 1081-1087 http://purl.obolibrary.org/obo/CLO_0002172 denotes Caco-2
T174 1081-1087 http://purl.obolibrary.org/obo/CLO_0051943 denotes Caco-2
T175 1081-1087 http://purl.obolibrary.org/obo/CLO_0051958 denotes Caco-2
T176 1081-1087 http://purl.obolibrary.org/obo/CLO_0051960 denotes Caco-2
T177 1106-1116 http://purl.obolibrary.org/obo/UBERON_0000160 denotes Intestinal
T178 1106-1116 http://www.ebi.ac.uk/efo/EFO_0000834 denotes Intestinal
T179 1129-1134 http://purl.obolibrary.org/obo/NCBITaxon_9606 denotes Human
T180 1137-1141 http://purl.obolibrary.org/obo/UBERON_0000014 denotes Skin
T181 1137-1141 http://purl.obolibrary.org/obo/UBERON_0001003 denotes Skin
T182 1137-1141 http://purl.obolibrary.org/obo/UBERON_0002097 denotes Skin
T183 1137-1141 http://purl.obolibrary.org/obo/UBERON_0002199 denotes Skin
T184 1137-1141 http://www.ebi.ac.uk/efo/EFO_0000962 denotes Skin
T185 1143-1147 http://purl.obolibrary.org/obo/UBERON_0000014 denotes Skin
T186 1143-1147 http://purl.obolibrary.org/obo/UBERON_0001003 denotes Skin
T187 1143-1147 http://purl.obolibrary.org/obo/UBERON_0002097 denotes Skin
T188 1143-1147 http://purl.obolibrary.org/obo/UBERON_0002199 denotes Skin
T189 1143-1147 http://www.ebi.ac.uk/efo/EFO_0000962 denotes Skin
T190 1214-1219 http://purl.obolibrary.org/obo/NCBITaxon_9606 denotes Human
T191 1227-1232 http://purl.obolibrary.org/obo/UBERON_0000178 denotes Blood
T192 1227-1232 http://www.ebi.ac.uk/efo/EFO_0000296 denotes Blood
T193 1233-1238 http://purl.obolibrary.org/obo/UBERON_0000955 denotes Brain
T194 1233-1238 http://www.ebi.ac.uk/efo/EFO_0000302 denotes Brain
T195 1261-1264 http://www.ebi.ac.uk/efo/EFO_0000302 denotes CNS
T196 1261-1264 http://www.ebi.ac.uk/efo/EFO_0000908 denotes CNS
T197 1261-1264 http://purl.obolibrary.org/obo/UBERON_0001017 denotes CNS
T198 1266-1288 http://purl.obolibrary.org/obo/UBERON_0001017 denotes Central Nervous System
T199 1266-1288 http://www.ebi.ac.uk/efo/EFO_0000302 denotes Central Nervous System
T200 1266-1288 http://www.ebi.ac.uk/efo/EFO_0000908 denotes Central Nervous System
T201 1335-1342 http://purl.obolibrary.org/obo/OBI_0100026 denotes Organic
T202 1335-1342 http://purl.obolibrary.org/obo/UBERON_0000468 denotes Organic
T203 1416-1421 http://purl.obolibrary.org/obo/NCBITaxon_9606 denotes Human
T204 1499-1501 http://purl.obolibrary.org/obo/CLO_0004265 denotes HT
T205 1523-1527 http://purl.obolibrary.org/obo/UBERON_0000014 denotes Skin
T206 1523-1527 http://purl.obolibrary.org/obo/UBERON_0001003 denotes Skin
T207 1523-1527 http://purl.obolibrary.org/obo/UBERON_0002097 denotes Skin
T208 1523-1527 http://purl.obolibrary.org/obo/UBERON_0002199 denotes Skin
T209 1523-1527 http://www.ebi.ac.uk/efo/EFO_0000962 denotes Skin
T210 1823-1824 http://purl.obolibrary.org/obo/CLO_0001020 denotes A
T211 1858-1859 http://purl.obolibrary.org/obo/CLO_0001021 denotes B
T212 1898-1900 http://purl.obolibrary.org/obo/CLO_0050050 denotes S1
T213 1932-1937 http://purl.obolibrary.org/obo/CLO_0002821 denotes D: S1
T214 1932-1937 http://purl.obolibrary.org/obo/CLO_0002822 denotes D: S1

LitCovid-PD-CHEBI

Id Subject Object Predicate Lexical cue chebi_id
T147 48-52 Chemical denotes drug http://purl.obolibrary.org/obo/CHEBI_23888
T148 204-206 Chemical denotes MW http://purl.obolibrary.org/obo/CHEBI_74709
T149 455-457 Chemical denotes MW http://purl.obolibrary.org/obo/CHEBI_74709
T150 544-548 Chemical denotes drug http://purl.obolibrary.org/obo/CHEBI_23888
T151 660-662 Chemical denotes S3 http://purl.obolibrary.org/obo/CHEBI_29388
T152 1343-1349 Chemical denotes Cation http://purl.obolibrary.org/obo/CHEBI_36916
T153 1431-1433 Chemical denotes II http://purl.obolibrary.org/obo/CHEBI_74067
T154 1446-1448 Chemical denotes II http://purl.obolibrary.org/obo/CHEBI_74067
T155 1519-1521 Chemical denotes SS http://purl.obolibrary.org/obo/CHEBI_73653
T156 1543-1545 Chemical denotes MT http://purl.obolibrary.org/obo/CHEBI_73614
T157 1813-1821 Chemical denotes proteins http://purl.obolibrary.org/obo/CHEBI_36080
T158 1826-1828 Chemical denotes M3 http://purl.obolibrary.org/obo/CHEBI_51083|http://purl.obolibrary.org/obo/CHEBI_53453
T160 1835-1842 Chemical denotes protein http://purl.obolibrary.org/obo/CHEBI_36080
T161 1844-1847 Chemical denotes ion http://purl.obolibrary.org/obo/CHEBI_24870
T162 1861-1863 Chemical denotes M3 http://purl.obolibrary.org/obo/CHEBI_51083|http://purl.obolibrary.org/obo/CHEBI_53453
T164 1921-1924 Chemical denotes ADP http://purl.obolibrary.org/obo/CHEBI_16761|http://purl.obolibrary.org/obo/CHEBI_456216|http://purl.obolibrary.org/obo/CHEBI_73342
T167 1968-1970 Chemical denotes O2 http://purl.obolibrary.org/obo/CHEBI_15379

LitCovid-PD-GO-BP

Id Subject Object Predicate Lexical cue
T96 1106-1127 http://purl.obolibrary.org/obo/GO_0050892 denotes Intestinal Absorption
T97 1335-1361 http://purl.obolibrary.org/obo/GO_0015695 denotes Organic Cation Transporter
T98 1844-1855 http://purl.obolibrary.org/obo/GO_0022831 denotes ion channel

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T171 0-155 Sentence denotes Since in silico ADMET prediction can help early drug design and evaluation, ADMET properties of the 67 key compounds were predicted by SwissADME and pkCSM.
T172 156-350 Sentence denotes Chemical properties including molecular weight (MW), rotatable bonds count, H-bond acceptors and donors count, TPSA and leadlikeness violations were calculated by SwissADME and shown as Fig. 8A.
T173 351-570 Sentence denotes It is worth mentioning that 21 (31.34 %) compounds passed the stringent lead-like criteria (250 g/mol ≤ MW ≤ 350 g/mol, XLOGP ≤ 3.5 and rotatable bonds ≤ 7), which are excellent candidates for drug discovery (Fig. 7 A).
T174 571-696 Sentence denotes And these lead-likeness compounds were further predicted by pkCSM, with the exception of S3 (low gastrointestinal absorption)
T175 697-769 Sentence denotes Fig. 7 Chemical properties statistics of hub components in the formulae.
T176 770-772 Sentence denotes A:
T177 773-1073 Sentence denotes Molecular weight, B: rotatable bond count, C: H-bond acceptors count, D: H-bond donors count, E: topological polar surface area (TPSA), F: leadlikeness violations, G: pharmacokinetic and toxicity evaluated parameters of 20 leadlikeness compounds by pkCSM; green = good, yellow = tolerable, red = bad.
T178 1074-1080 Sentence denotes Caco2:
T179 1081-1105 Sentence denotes Caco-2 Permeability,HIA:
T180 1106-1142 Sentence denotes Intestinal Absorption (Human), Skin:
T181 1143-1195 Sentence denotes Skin Permeability, VDss: volume of distribution, FU:
T182 1196-1226 Sentence denotes Fraction Unbound (Human), BBB:
T183 1227-1265 Sentence denotes Blood Brain Barrier permeability, CNS:
T184 1266-1305 Sentence denotes Central Nervous System permeability,TC:
T185 1306-1328 Sentence denotes Total Clearance, OCT2:
T186 1329-1391 Sentence denotes Renal Organic Cation Transporter 2, AMES: AMES toxicity, MTDD:
T187 1392-1466 Sentence denotes Maximum Tolerated Dose (Human), hERG I/II: hERG I and II Inhibitors, LD50:
T188 1467-1502 Sentence denotes Oral Rat Acute Toxicity (LD50), HT:
T189 1503-1522 Sentence denotes Hepatotoxicity, SS:
T190 1523-1546 Sentence denotes Skin Sensitisation, MT:
T191 1547-1694 Sentence denotes Minnow toxicity. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)
T192 1695-1822 Sentence denotes Fig. 8 Schematic (3D and 2D) representation that molecular model of specific compounds of each formulae with COVID-19 proteins.
T193 1823-1980 Sentence denotes A: M3 and E protein [ion channel], B: M3 and nsp13 [Helicase NCB site], C: S1 and nsp13 [Helicase ADP site], D: S1 and PLpro, E: X2 and Mpro, F: O2 and Mpro.
T194 1981-2009 Sentence denotes M: MXSG, S: SGMH, X: XCH, O:
T195 2010-2017 Sentence denotes Others.