PMC:7755033 / 82346-84788
Annnotations
LitCovid-PubTator
{"project":"LitCovid-PubTator","denotations":[{"id":"1451","span":{"begin":6,"end":14},"obj":"Disease"},{"id":"1457","span":{"begin":589,"end":591},"obj":"Species"},{"id":"1458","span":{"begin":209,"end":217},"obj":"Disease"},{"id":"1459","span":{"begin":431,"end":439},"obj":"Disease"},{"id":"1460","span":{"begin":561,"end":569},"obj":"Disease"},{"id":"1461","span":{"begin":679,"end":687},"obj":"Disease"},{"id":"1472","span":{"begin":965,"end":967},"obj":"Species"},{"id":"1473","span":{"begin":1133,"end":1135},"obj":"Species"},{"id":"1474","span":{"begin":1410,"end":1412},"obj":"Species"},{"id":"1475","span":{"begin":1052,"end":1070},"obj":"Chemical"},{"id":"1476","span":{"begin":1075,"end":1085},"obj":"Chemical"},{"id":"1477","span":{"begin":1234,"end":1244},"obj":"Chemical"},{"id":"1478","span":{"begin":1249,"end":1259},"obj":"Chemical"},{"id":"1479","span":{"begin":1315,"end":1325},"obj":"Chemical"},{"id":"1480","span":{"begin":1522,"end":1534},"obj":"Chemical"},{"id":"1481","span":{"begin":1591,"end":1601},"obj":"Chemical"},{"id":"1490","span":{"begin":1704,"end":1706},"obj":"Species"},{"id":"1491","span":{"begin":1771,"end":1779},"obj":"Chemical"},{"id":"1492","span":{"begin":1781,"end":1793},"obj":"Chemical"},{"id":"1493","span":{"begin":1795,"end":1805},"obj":"Chemical"},{"id":"1494","span":{"begin":1807,"end":1814},"obj":"Chemical"},{"id":"1495","span":{"begin":1816,"end":1834},"obj":"Chemical"},{"id":"1496","span":{"begin":1836,"end":1846},"obj":"Chemical"},{"id":"1497","span":{"begin":1848,"end":1858},"obj":"Chemical"},{"id":"1514","span":{"begin":1910,"end":1922},"obj":"Chemical"},{"id":"1515","span":{"begin":1943,"end":1956},"obj":"Chemical"},{"id":"1516","span":{"begin":1978,"end":1989},"obj":"Chemical"},{"id":"1517","span":{"begin":2013,"end":2024},"obj":"Chemical"},{"id":"1518","span":{"begin":2047,"end":2058},"obj":"Chemical"},{"id":"1519","span":{"begin":2082,"end":2091},"obj":"Chemical"},{"id":"1520","span":{"begin":2113,"end":2129},"obj":"Chemical"},{"id":"1521","span":{"begin":2150,"end":2159},"obj":"Chemical"},{"id":"1522","span":{"begin":2181,"end":2193},"obj":"Chemical"},{"id":"1523","span":{"begin":2215,"end":2223},"obj":"Chemical"},{"id":"1524","span":{"begin":2246,"end":2258},"obj":"Chemical"},{"id":"1525","span":{"begin":2280,"end":2290},"obj":"Chemical"},{"id":"1526","span":{"begin":2313,"end":2325},"obj":"Chemical"},{"id":"1527","span":{"begin":2343,"end":2361},"obj":"Chemical"},{"id":"1528","span":{"begin":2383,"end":2393},"obj":"Chemical"},{"id":"1529","span":{"begin":2415,"end":2425},"obj":"Chemical"}],"attributes":[{"id":"A1451","pred":"tao:has_database_id","subj":"1451","obj":"MESH:D064420"},{"id":"A1457","pred":"tao:has_database_id","subj":"1457","obj":"Tax:126910"},{"id":"A1458","pred":"tao:has_database_id","subj":"1458","obj":"MESH:D064420"},{"id":"A1459","pred":"tao:has_database_id","subj":"1459","obj":"MESH:D064420"},{"id":"A1460","pred":"tao:has_database_id","subj":"1460","obj":"MESH:D064420"},{"id":"A1461","pred":"tao:has_database_id","subj":"1461","obj":"MESH:D064420"},{"id":"A1472","pred":"tao:has_database_id","subj":"1472","obj":"Tax:126910"},{"id":"A1473","pred":"tao:has_database_id","subj":"1473","obj":"Tax:126910"},{"id":"A1474","pred":"tao:has_database_id","subj":"1474","obj":"Tax:126910"},{"id":"A1475","pred":"tao:has_database_id","subj":"1475","obj":"MESH:D006886"},{"id":"A1476","pred":"tao:has_database_id","subj":"1476","obj":"MESH:C557213"},{"id":"A1477","pred":"tao:has_database_id","subj":"1477","obj":"MESH:D000069449"},{"id":"A1479","pred":"tao:has_database_id","subj":"1479","obj":"MESH:C557213"},{"id":"A1480","pred":"tao:has_database_id","subj":"1480","obj":"MESH:D011342"},{"id":"A1481","pred":"tao:has_database_id","subj":"1481","obj":"MESH:C557213"},{"id":"A1490","pred":"tao:has_database_id","subj":"1490","obj":"Tax:126910"},{"id":"A1492","pred":"tao:has_database_id","subj":"1492","obj":"MESH:D011342"},{"id":"A1493","pred":"tao:has_database_id","subj":"1493","obj":"MESH:D000069449"},{"id":"A1494","pred":"tao:has_database_id","subj":"1494","obj":"MESH:C086979"},{"id":"A1495","pred":"tao:has_database_id","subj":"1495","obj":"MESH:D006886"},{"id":"A1497","pred":"tao:has_database_id","subj":"1497","obj":"MESH:C557213"},{"id":"A1516","pred":"tao:has_database_id","subj":"1516","obj":"MESH:D054358"},{"id":"A1517","pred":"tao:has_database_id","subj":"1517","obj":"MESH:D054358"},{"id":"A1518","pred":"tao:has_database_id","subj":"1518","obj":"MESH:D054358"},{"id":"A1519","pred":"tao:has_database_id","subj":"1519","obj":"MESH:C560597"},{"id":"A1522","pred":"tao:has_database_id","subj":"1522","obj":"MESH:C568582"},{"id":"A1524","pred":"tao:has_database_id","subj":"1524","obj":"MESH:D011342"},{"id":"A1525","pred":"tao:has_database_id","subj":"1525","obj":"MESH:D000069449"},{"id":"A1527","pred":"tao:has_database_id","subj":"1527","obj":"MESH:D006886"},{"id":"A1529","pred":"tao:has_database_id","subj":"1529","obj":"MESH:C557213"}],"namespaces":[{"prefix":"Tax","uri":"https://www.ncbi.nlm.nih.gov/taxonomy/"},{"prefix":"MESH","uri":"https://id.nlm.nih.gov/mesh/"},{"prefix":"Gene","uri":"https://www.ncbi.nlm.nih.gov/gene/"},{"prefix":"CVCL","uri":"https://web.expasy.org/cellosaurus/CVCL_"}],"text":"3.6. Toxicity risk assessment\nIn silico prediction of drug-like properties has now become a norm for pharmaceutical industries for investing in and classifying drug compounds and their product potential. The toxicity risk evaluation is an important consideration to prevent undesirable substances with adverse effects to undergo further drug screening (Balakrishnan et al., 2015). Potential drug candidates are analyzed for their toxicity parameters like tumorigenic, mutagenic, irritant and for their effects on the reproductive system. In the present study, toxicity risk assessment of WS phytoconstituents was calculated using OSIRIS data warrior. The software estimates the toxicity potential of the compounds based on similarities between the phytoconstituents being examined and the compounds present in its in vitro and in vivo database (Sander, 2001).\nThe obtained results have been presented in Table 15. As is evident from Table 15, none of the analyzed WS phytoconstituents had any mutagenic effects in contrast to standard reference drugs hydroxychloroquine and poziotinib which displayed high mutagenicity. Most of the WS phytoconstituents displayed little to no tumorigenicity in comparison to standard reference drugs cinacalcet and oberadilol which exhibited a high tendency for tumorigenicity and poziotinib which exhibited a mild tumorigenicity. The irritant and reproductive effects of the WS phytoconstituents were also predicted to be from negligible to none, in contrast to standard reference drugs procainamide which was predicted to possess high adverse effects and poziotinib that was predicted to have mild irritant and reproductive effects.\nTable 14. Drug like properties of WS phytoconstituents versus FDA–approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib).\nS. No. Ligands Druglikeness (DL) clogS\n1. Withaferin A 1.69 –4.47\n2. Withanolide A –0.63 –4.53\n3. Withanolide B –1.04 –4.98\n4. Withanolide D 0.14 –4.53\n5. Withanolide E –0.41 –4.03\n6. Withanone –0.63 –4.53\n7. Viscosalactone B 1.83 –4.29\n8. Anaferine –0.69 –2.48\n9. Withasomnine 4.16 –2.81\n10. Losartan –6.63 –4.99\n11. Procainamide 7.96 –1.72\n12. Cinacalcet –4.58 –5.65\n13. Arbidol –1.16 –4.75\n14. Hydroxychloroquine 5.73 –3.55\n15. Oberadilol 3.49 –6.12\n16. Poziotinib –4.70 –6.72"}
LitCovid-sentences
{"project":"LitCovid-sentences","denotations":[{"id":"T838","span":{"begin":0,"end":4},"obj":"Sentence"},{"id":"T839","span":{"begin":6,"end":30},"obj":"Sentence"},{"id":"T840","span":{"begin":31,"end":204},"obj":"Sentence"},{"id":"T841","span":{"begin":205,"end":381},"obj":"Sentence"},{"id":"T842","span":{"begin":382,"end":538},"obj":"Sentence"},{"id":"T843","span":{"begin":539,"end":651},"obj":"Sentence"},{"id":"T844","span":{"begin":652,"end":860},"obj":"Sentence"},{"id":"T845","span":{"begin":861,"end":914},"obj":"Sentence"},{"id":"T846","span":{"begin":915,"end":1120},"obj":"Sentence"},{"id":"T847","span":{"begin":1121,"end":1364},"obj":"Sentence"},{"id":"T848","span":{"begin":1365,"end":1668},"obj":"Sentence"},{"id":"T849","span":{"begin":1669,"end":1678},"obj":"Sentence"},{"id":"T850","span":{"begin":1680,"end":1860},"obj":"Sentence"},{"id":"T851","span":{"begin":1861,"end":1863},"obj":"Sentence"},{"id":"T852","span":{"begin":1864,"end":1867},"obj":"Sentence"},{"id":"T853","span":{"begin":1869,"end":1905},"obj":"Sentence"},{"id":"T854","span":{"begin":1906,"end":1908},"obj":"Sentence"},{"id":"T855","span":{"begin":1910,"end":1938},"obj":"Sentence"},{"id":"T856","span":{"begin":1939,"end":1941},"obj":"Sentence"},{"id":"T857","span":{"begin":1943,"end":1973},"obj":"Sentence"},{"id":"T858","span":{"begin":1974,"end":1976},"obj":"Sentence"},{"id":"T859","span":{"begin":1978,"end":2008},"obj":"Sentence"},{"id":"T860","span":{"begin":2009,"end":2011},"obj":"Sentence"},{"id":"T861","span":{"begin":2013,"end":2042},"obj":"Sentence"},{"id":"T862","span":{"begin":2043,"end":2045},"obj":"Sentence"},{"id":"T863","span":{"begin":2047,"end":2077},"obj":"Sentence"},{"id":"T864","span":{"begin":2078,"end":2080},"obj":"Sentence"},{"id":"T865","span":{"begin":2082,"end":2108},"obj":"Sentence"},{"id":"T866","span":{"begin":2109,"end":2111},"obj":"Sentence"},{"id":"T867","span":{"begin":2113,"end":2145},"obj":"Sentence"},{"id":"T868","span":{"begin":2146,"end":2148},"obj":"Sentence"},{"id":"T869","span":{"begin":2150,"end":2176},"obj":"Sentence"},{"id":"T870","span":{"begin":2177,"end":2179},"obj":"Sentence"},{"id":"T871","span":{"begin":2181,"end":2209},"obj":"Sentence"},{"id":"T872","span":{"begin":2210,"end":2213},"obj":"Sentence"},{"id":"T873","span":{"begin":2215,"end":2240},"obj":"Sentence"},{"id":"T874","span":{"begin":2241,"end":2244},"obj":"Sentence"},{"id":"T875","span":{"begin":2246,"end":2274},"obj":"Sentence"},{"id":"T876","span":{"begin":2275,"end":2278},"obj":"Sentence"},{"id":"T877","span":{"begin":2280,"end":2307},"obj":"Sentence"},{"id":"T878","span":{"begin":2308,"end":2311},"obj":"Sentence"},{"id":"T879","span":{"begin":2313,"end":2337},"obj":"Sentence"},{"id":"T880","span":{"begin":2338,"end":2341},"obj":"Sentence"},{"id":"T881","span":{"begin":2343,"end":2377},"obj":"Sentence"},{"id":"T882","span":{"begin":2378,"end":2381},"obj":"Sentence"},{"id":"T883","span":{"begin":2383,"end":2409},"obj":"Sentence"},{"id":"T884","span":{"begin":2410,"end":2413},"obj":"Sentence"},{"id":"T885","span":{"begin":2415,"end":2442},"obj":"Sentence"}],"namespaces":[{"prefix":"_base","uri":"http://pubannotation.org/ontology/tao.owl#"}],"text":"3.6. Toxicity risk assessment\nIn silico prediction of drug-like properties has now become a norm for pharmaceutical industries for investing in and classifying drug compounds and their product potential. The toxicity risk evaluation is an important consideration to prevent undesirable substances with adverse effects to undergo further drug screening (Balakrishnan et al., 2015). Potential drug candidates are analyzed for their toxicity parameters like tumorigenic, mutagenic, irritant and for their effects on the reproductive system. In the present study, toxicity risk assessment of WS phytoconstituents was calculated using OSIRIS data warrior. The software estimates the toxicity potential of the compounds based on similarities between the phytoconstituents being examined and the compounds present in its in vitro and in vivo database (Sander, 2001).\nThe obtained results have been presented in Table 15. As is evident from Table 15, none of the analyzed WS phytoconstituents had any mutagenic effects in contrast to standard reference drugs hydroxychloroquine and poziotinib which displayed high mutagenicity. Most of the WS phytoconstituents displayed little to no tumorigenicity in comparison to standard reference drugs cinacalcet and oberadilol which exhibited a high tendency for tumorigenicity and poziotinib which exhibited a mild tumorigenicity. The irritant and reproductive effects of the WS phytoconstituents were also predicted to be from negligible to none, in contrast to standard reference drugs procainamide which was predicted to possess high adverse effects and poziotinib that was predicted to have mild irritant and reproductive effects.\nTable 14. Drug like properties of WS phytoconstituents versus FDA–approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib).\nS. No. Ligands Druglikeness (DL) clogS\n1. Withaferin A 1.69 –4.47\n2. Withanolide A –0.63 –4.53\n3. Withanolide B –1.04 –4.98\n4. Withanolide D 0.14 –4.53\n5. Withanolide E –0.41 –4.03\n6. Withanone –0.63 –4.53\n7. Viscosalactone B 1.83 –4.29\n8. Anaferine –0.69 –2.48\n9. Withasomnine 4.16 –2.81\n10. Losartan –6.63 –4.99\n11. Procainamide 7.96 –1.72\n12. Cinacalcet –4.58 –5.65\n13. Arbidol –1.16 –4.75\n14. Hydroxychloroquine 5.73 –3.55\n15. Oberadilol 3.49 –6.12\n16. Poziotinib –4.70 –6.72"}