LitCovid-sentences  

PMC:7247521 / 25290-28994 JSONTXT 11 Projects

Annnotations TAB TSV DIC JSON TextAE

Id Subject Object Predicate Lexical cue
T170 0-45 Sentence denotes 3.5 ADMET evaluation of the 67 key compounds
T171 46-201 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 202-396 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 397-616 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 617-742 Sentence denotes And these lead-likeness compounds were further predicted by pkCSM, with the exception of S3 (low gastrointestinal absorption)
T175 743-815 Sentence denotes Fig. 7 Chemical properties statistics of hub components in the formulae.
T176 816-818 Sentence denotes A:
T177 819-1119 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 1120-1126 Sentence denotes Caco2:
T179 1127-1151 Sentence denotes Caco-2 Permeability,HIA:
T180 1152-1188 Sentence denotes Intestinal Absorption (Human), Skin:
T181 1189-1241 Sentence denotes Skin Permeability, VDss: volume of distribution, FU:
T182 1242-1272 Sentence denotes Fraction Unbound (Human), BBB:
T183 1273-1311 Sentence denotes Blood Brain Barrier permeability, CNS:
T184 1312-1351 Sentence denotes Central Nervous System permeability,TC:
T185 1352-1374 Sentence denotes Total Clearance, OCT2:
T186 1375-1437 Sentence denotes Renal Organic Cation Transporter 2, AMES: AMES toxicity, MTDD:
T187 1438-1512 Sentence denotes Maximum Tolerated Dose (Human), hERG I/II: hERG I and II Inhibitors, LD50:
T188 1513-1548 Sentence denotes Oral Rat Acute Toxicity (LD50), HT:
T189 1549-1568 Sentence denotes Hepatotoxicity, SS:
T190 1569-1592 Sentence denotes Skin Sensitisation, MT:
T191 1593-1740 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 1741-1868 Sentence denotes Fig. 8 Schematic (3D and 2D) representation that molecular model of specific compounds of each formulae with COVID-19 proteins.
T193 1869-2026 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 2027-2055 Sentence denotes M: MXSG, S: SGMH, X: XCH, O:
T195 2056-2063 Sentence denotes Others.
T196 2064-2243 Sentence denotes Regarding the absorption parameters, all 20 compounds (Table 2 ) presented a promising oral availability including the optimal Caco-2 cell permeability, HIA and skin permeability.
T197 2244-2475 Sentence denotes The drug distribution results showed that most of the compounds distributed in tissue (VDss> 0.45: tissue, VDss <−0.15: plasma) with good unbound fraction scores, thus becoming available to interact with the pharmacological target.
T198 2476-2598 Sentence denotes Only compound W5 and W11 were entirely unable to penetrate the blood-brain barrier (BBB) and central nervous system (CNS).
T199 2599-2733 Sentence denotes In addition, 15 compounds presented a good renal elimination and were not substrates of the renal organic cation transporter 2 (OCT2).
T200 2734-2989 Sentence denotes Finally, 14 compounds did not present any particular toxicity problems including AMES toxicity, maximum tolerated dose, hERG I inhibitor, hERG II inhibitor, oral rat acute toxicity (LD50), hepatotoxicity, skin sensitisation, and minnow toxicity (Fig. 7B).
T201 2990-3038 Sentence denotes Table 2 20 potential active compounds from QFPD.
T202 3039-3104 Sentence denotes Pubchem Molecular Name Structure Pubchem Molecular Name Structure
T203 3105-3165 Sentence denotes CID6918970 M3 ZINC5356864 CID10019512 S5 3-O-Methylviolanone
T204 3166-3211 Sentence denotes CID336327 M5 Medicarpin CID9064 W5 Cianidanol
T205 3212-3258 Sentence denotes CID14057197 O1 – CID182232 W11 (+)-Epicatechin
T206 3259-3315 Sentence denotes CID42607889 O2 Alysifolinone CID25721350 X1 ZINC13130930
T207 3316-3373 Sentence denotes CID3902 S1 letrozole CID14135323 X2 (2S)-dihydrobaicalein
T208 3374-3423 Sentence denotes CID821279 X4 ZINC338038 CID439246 MXO1 naringenin
T209 3424-3483 Sentence denotes CID440833 MS1 Leucocyanidol CID676152 SO1 SR-01,000,767,148
T210 3484-3546 Sentence denotes CID177149 MX16 (+)-Vestitol CID11438306 SX1 cyclo(L-Tyr-l-Phe)
T211 3547-3604 Sentence denotes CID114829 MX17 Liquiritigenin CID712316 WO1 (-)-taxifolin
T212 3605-3667 Sentence denotes CID928837 MX8 ZINC519174 CID373261 XO1 Eriodyctiol (flavanone)
T213 3668-3696 Sentence denotes M: MXSG, S: SGMH, X: XCH, O:
T214 3697-3704 Sentence denotes Others.