PMC:7544934 / 17750-18404 JSONTXT

{"project":"LitCovid-PubTator","denotations":[{"id":"407","span":{"begin":81,"end":85},"obj":"Gene"},{"id":"408","span":{"begin":349,"end":353},"obj":"Gene"},{"id":"409","span":{"begin":567,"end":571},"obj":"Gene"},{"id":"410","span":{"begin":38,"end":48},"obj":"Chemical"},{"id":"411","span":{"begin":77,"end":80},"obj":"Chemical"},{"id":"412","span":{"begin":293,"end":303},"obj":"Chemical"},{"id":"413","span":{"begin":364,"end":370},"obj":"Chemical"},{"id":"414","span":{"begin":375,"end":381},"obj":"Chemical"},{"id":"415","span":{"begin":408,"end":416},"obj":"Chemical"},{"id":"416","span":{"begin":432,"end":442},"obj":"Chemical"},{"id":"417","span":{"begin":492,"end":498},"obj":"Chemical"},{"id":"418","span":{"begin":539,"end":544},"obj":"Chemical"},{"id":"419","span":{"begin":546,"end":551},"obj":"Chemical"},{"id":"420","span":{"begin":557,"end":563},"obj":"Chemical"},{"id":"421","span":{"begin":643,"end":653},"obj":"Chemical"}],"attributes":[{"id":"A407","pred":"tao:has_database_id","subj":"407","obj":"Gene:59272"},{"id":"A408","pred":"tao:has_database_id","subj":"408","obj":"Gene:59272"},{"id":"A409","pred":"tao:has_database_id","subj":"409","obj":"Gene:59272"},{"id":"A410","pred":"tao:has_database_id","subj":"410","obj":"MESH:D009271"},{"id":"A412","pred":"tao:has_database_id","subj":"412","obj":"MESH:D009271"},{"id":"A415","pred":"tao:has_database_id","subj":"415","obj":"MESH:D006859"},{"id":"A416","pred":"tao:has_database_id","subj":"416","obj":"MESH:D009271"},{"id":"A421","pred":"tao:has_database_id","subj":"421","obj":"MESH:D009271"}],"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":"To understand the mode of interaction naltrexone in the binding interface of RBD-ACE2 complex, molecular docking was performed using AutoDock. The docking scores of the top ten complexes have been summarized in Table S1. As evidenced by the top-ranked conformation (as shown in Figure 2), the naltrexone prefers to bind in the cavity formed RBD and ACE2 receptor. Tyr505 and Glu406 of RBD formed two crucial hydrogen bonds with the naltrexone with an atomic distance of 2.08 and 1.80, while, Arg403 formed electrostatic contact. While the His34, Glu37, and Phe390 of ACE2 displayed several hydrophobic contacts (mostly pi-alkyl contacts) with naltrexone."}

{"project":"LitCovid-sentences","denotations":[{"id":"T133","span":{"begin":0,"end":142},"obj":"Sentence"},{"id":"T134","span":{"begin":143,"end":220},"obj":"Sentence"},{"id":"T135","span":{"begin":221,"end":363},"obj":"Sentence"},{"id":"T136","span":{"begin":364,"end":528},"obj":"Sentence"},{"id":"T137","span":{"begin":529,"end":654},"obj":"Sentence"}],"namespaces":[{"prefix":"_base","uri":"http://pubannotation.org/ontology/tao.owl#"}],"text":"To understand the mode of interaction naltrexone in the binding interface of RBD-ACE2 complex, molecular docking was performed using AutoDock. The docking scores of the top ten complexes have been summarized in Table S1. As evidenced by the top-ranked conformation (as shown in Figure 2), the naltrexone prefers to bind in the cavity formed RBD and ACE2 receptor. Tyr505 and Glu406 of RBD formed two crucial hydrogen bonds with the naltrexone with an atomic distance of 2.08 and 1.80, while, Arg403 formed electrostatic contact. While the His34, Glu37, and Phe390 of ACE2 displayed several hydrophobic contacts (mostly pi-alkyl contacts) with naltrexone."}