PMC:7784829 / 19298-20276 JSONTXT

{"project":"LitCovid-sentences","denotations":[{"id":"T200","span":{"begin":0,"end":137},"obj":"Sentence"},{"id":"T201","span":{"begin":138,"end":294},"obj":"Sentence"},{"id":"T202","span":{"begin":295,"end":448},"obj":"Sentence"},{"id":"T203","span":{"begin":449,"end":575},"obj":"Sentence"},{"id":"T204","span":{"begin":576,"end":833},"obj":"Sentence"},{"id":"T205","span":{"begin":834,"end":978},"obj":"Sentence"}],"namespaces":[{"prefix":"_base","uri":"http://pubannotation.org/ontology/tao.owl#"}],"text":"All the structures used for docking were analysed for in silico drug-likeness based on the Lipinski’s rules using pkCSM server (Table 4). The lipophilicity (expressed as LogP) predicted for all the compounds were found to be well above the traditionally cut-off value of 5 used for drug design. Curcumin and its derivatives, used in this study, show suitable MW values (MW \u003c 500) essential for a successful penetration through biological membranes. The surface area (SA) for all the compounds was observed to be in the range 115.89 − 240.65 Å2 which is well within the limit. All compounds, except 5-di-tert-butyl-4-hydroxybenzaldehyde curcumin (BHBC), 4-methoxy-1-naphthaldehyde curcumin (MNC), Syringaldehyde curcumin (SYC) and compound-16, fall into the appropriate range indicating good bioavailability of the candidate molecule. The number of hydrogen bond acceptors (HBA, ≤10) and donors (HBD, ≤5) for all the compounds were in accordance with the Lipinski’s rule of five."}

{"project":"LitCovid-PubTator","denotations":[{"id":"543","span":{"begin":295,"end":303},"obj":"Chemical"},{"id":"544","span":{"begin":598,"end":644},"obj":"Chemical"},{"id":"545","span":{"begin":646,"end":650},"obj":"Chemical"},{"id":"546","span":{"begin":653,"end":679},"obj":"Chemical"},{"id":"547","span":{"begin":680,"end":688},"obj":"Chemical"},{"id":"548","span":{"begin":690,"end":693},"obj":"Chemical"},{"id":"549","span":{"begin":696,"end":719},"obj":"Chemical"},{"id":"550","span":{"begin":848,"end":856},"obj":"Chemical"},{"id":"551","span":{"begin":895,"end":898},"obj":"Disease"}],"attributes":[{"id":"A543","pred":"tao:has_database_id","subj":"543","obj":"MESH:D003474"},{"id":"A547","pred":"tao:has_database_id","subj":"547","obj":"MESH:D003474"},{"id":"A550","pred":"tao:has_database_id","subj":"550","obj":"MESH:D006859"},{"id":"A551","pred":"tao:has_database_id","subj":"551","obj":"MESH:C564145"}],"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":"All the structures used for docking were analysed for in silico drug-likeness based on the Lipinski’s rules using pkCSM server (Table 4). The lipophilicity (expressed as LogP) predicted for all the compounds were found to be well above the traditionally cut-off value of 5 used for drug design. Curcumin and its derivatives, used in this study, show suitable MW values (MW \u003c 500) essential for a successful penetration through biological membranes. The surface area (SA) for all the compounds was observed to be in the range 115.89 − 240.65 Å2 which is well within the limit. All compounds, except 5-di-tert-butyl-4-hydroxybenzaldehyde curcumin (BHBC), 4-methoxy-1-naphthaldehyde curcumin (MNC), Syringaldehyde curcumin (SYC) and compound-16, fall into the appropriate range indicating good bioavailability of the candidate molecule. The number of hydrogen bond acceptors (HBA, ≤10) and donors (HBD, ≤5) for all the compounds were in accordance with the Lipinski’s rule of five."}