PMC:7544934 / 18675-19754 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7544934","sourcedb":"PMC","sourceid":"7544934","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7544934","text":"Further, we compared ACE2-RBD/Naltrexone binding affinity with some recently reported potential ACE2-RBD inhibitors. Both (SSAA09E2 and Bisoctrizole) displayed an affinity score of −6.7 kcal/mol and −8.5 kcal/mol respectively with the ACE2-RBD complex as compared to Naltrexone which shows an affinity score of −6.01 kcal mol−1 (Figure S3). Comparative analysis of docked conformation of two reported inhibitors as compared to Naltrexone revealed that the former two prefers to occupy the inner central cavity in ACE2-RBD complex (close to the N-terminus contact interface) and while Naltrexone occupied the core central surface with a greater number of contacts with the RBD of SARS Cov-2. As Naltrexone occupies the central interface of ACE2-RBD complex, thus, it can be expected to break a greater number of crucial contacts which in turn can inhibit the binding of RBD to host receptor ACE2. Further in-vitro and in-vivo studies are required to understand the efficacy of these compounds to understand the molecular basis of anti-coronavirus activity or inhibitory potential.","tracks":[{"project":"LitCovid-PubTator","denotations":[{"id":"443","span":{"begin":21,"end":25},"obj":"Gene"},{"id":"444","span":{"begin":96,"end":100},"obj":"Gene"},{"id":"445","span":{"begin":235,"end":239},"obj":"Gene"},{"id":"446","span":{"begin":513,"end":517},"obj":"Gene"},{"id":"447","span":{"begin":739,"end":743},"obj":"Gene"},{"id":"448","span":{"begin":890,"end":894},"obj":"Gene"},{"id":"449","span":{"begin":679,"end":689},"obj":"Species"},{"id":"450","span":{"begin":1034,"end":1045},"obj":"Species"},{"id":"451","span":{"begin":30,"end":40},"obj":"Chemical"},{"id":"452","span":{"begin":123,"end":131},"obj":"Chemical"},{"id":"453","span":{"begin":136,"end":148},"obj":"Chemical"},{"id":"454","span":{"begin":267,"end":277},"obj":"Chemical"},{"id":"455","span":{"begin":427,"end":437},"obj":"Chemical"},{"id":"456","span":{"begin":584,"end":594},"obj":"Chemical"},{"id":"457","span":{"begin":694,"end":704},"obj":"Chemical"}],"attributes":[{"id":"A443","pred":"tao:has_database_id","subj":"443","obj":"Gene:59272"},{"id":"A444","pred":"tao:has_database_id","subj":"444","obj":"Gene:59272"},{"id":"A445","pred":"tao:has_database_id","subj":"445","obj":"Gene:59272"},{"id":"A446","pred":"tao:has_database_id","subj":"446","obj":"Gene:59272"},{"id":"A447","pred":"tao:has_database_id","subj":"447","obj":"Gene:59272"},{"id":"A448","pred":"tao:has_database_id","subj":"448","obj":"Gene:59272"},{"id":"A449","pred":"tao:has_database_id","subj":"449","obj":"Tax:2697049"},{"id":"A450","pred":"tao:has_database_id","subj":"450","obj":"Tax:11118"},{"id":"A451","pred":"tao:has_database_id","subj":"451","obj":"MESH:D009271"},{"id":"A452","pred":"tao:has_database_id","subj":"452","obj":"MESH:C583223"},{"id":"A454","pred":"tao:has_database_id","subj":"454","obj":"MESH:D009271"},{"id":"A455","pred":"tao:has_database_id","subj":"455","obj":"MESH:D009271"},{"id":"A456","pred":"tao:has_database_id","subj":"456","obj":"MESH:D009271"},{"id":"A457","pred":"tao:has_database_id","subj":"457","obj":"MESH:D009271"},{"subj":"443","pred":"source","obj":"LitCovid-PubTator"},{"subj":"444","pred":"source","obj":"LitCovid-PubTator"},{"subj":"445","pred":"source","obj":"LitCovid-PubTator"},{"subj":"446","pred":"source","obj":"LitCovid-PubTator"},{"subj":"447","pred":"source","obj":"LitCovid-PubTator"},{"subj":"448","pred":"source","obj":"LitCovid-PubTator"},{"subj":"449","pred":"source","obj":"LitCovid-PubTator"},{"subj":"450","pred":"source","obj":"LitCovid-PubTator"},{"subj":"451","pred":"source","obj":"LitCovid-PubTator"},{"subj":"452","pred":"source","obj":"LitCovid-PubTator"},{"subj":"453","pred":"source","obj":"LitCovid-PubTator"},{"subj":"454","pred":"source","obj":"LitCovid-PubTator"},{"subj":"455","pred":"source","obj":"LitCovid-PubTator"},{"subj":"456","pred":"source","obj":"LitCovid-PubTator"},{"subj":"457","pred":"source","obj":"LitCovid-PubTator"}],"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_"}]},{"project":"LitCovid-sentences","denotations":[{"id":"T141","span":{"begin":0,"end":116},"obj":"Sentence"},{"id":"T142","span":{"begin":117,"end":340},"obj":"Sentence"},{"id":"T143","span":{"begin":341,"end":690},"obj":"Sentence"},{"id":"T144","span":{"begin":691,"end":895},"obj":"Sentence"},{"id":"T145","span":{"begin":896,"end":1079},"obj":"Sentence"}],"namespaces":[{"prefix":"_base","uri":"http://pubannotation.org/ontology/tao.owl#"}],"attributes":[{"subj":"T141","pred":"source","obj":"LitCovid-sentences"},{"subj":"T142","pred":"source","obj":"LitCovid-sentences"},{"subj":"T143","pred":"source","obj":"LitCovid-sentences"},{"subj":"T144","pred":"source","obj":"LitCovid-sentences"},{"subj":"T145","pred":"source","obj":"LitCovid-sentences"}]}],"config":{"attribute types":[{"pred":"source","value type":"selection","values":[{"id":"LitCovid-PubTator","color":"#93ecb5","default":true},{"id":"LitCovid-sentences","color":"#ec9b93"}]}]}}