LitCovid-sentences  

PMC:7247521 / 25336-27353 JSONTXT 10 Projects

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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.