PMC:7784829 / 26388-28418 JSONTXT

{"project":"LitCovid-PD-HP","denotations":[{"id":"T6","span":{"begin":1655,"end":1661},"obj":"Phenotype"}],"attributes":[{"id":"A6","pred":"hp_id","subj":"T6","obj":"http://purl.obolibrary.org/obo/HP_0002664"}],"text":"Conclusion and discussion\nThe spike proteins of corona viruses are essential for entry of the virus into the target cells. The spike protein exists as a trimer on the surface of the virus with one of the monomer in up conformation and the other two in down conformation (Wrapp et al., 2020). The N-terminal region (S1) of the S protein is important for binding to the cellular receptor ACE2 (Hoffmann et al., 2020; Tai et al., 2020). The S protein undergoes priming by cellular protease, TMPRSS2 and the S2 region of the protein is responsible for fusion of viral and cellular membrane (Hoffmann et al., 2020). Therefore, identifying therapeutics for the S protein of the novel corona virus could potentially target the critical process of entry and fusion of the virus.\nCurcumin and its derivatives are known for their many biological activities, one of them is its antiviral activity. Therefore, here, we examined the potential of curcumin, and its derivatives, to bind to the SARS-CoV and SARS-CoV-2 spike protein. From our computational molecular docking approach (using auto dock 4.2, PDB ID - 6CRV, 6M0J) and in-silico ADMET tool, we predicted that Bis-demethoxy curcumin, compound-4 and compound-2 were the most recommended curcumin compounds which bind to RBD domain of the SARS-CoV-2 Spike protein and SARS-CoV spike protein efficiently in in silico studies.\nCurcumin has earlier shown to have specific inhibitory effect on the NA activity in influenza virus (Chen et al., 2013; Richart et al., 2018) and modulating immune response to prevent injury to the lung tissue (Han et al., 2018). Till date, Bis-demethoxy curcumin has shown to have anti-cancer and hepato-protective activities (Kumaravel et al., 2013; Rajagopalan et al., 2010). This is the first time; it is predicted to have a potential anti-viral activity. Therefore, these curcumin derivatives, which have been predicted to bind to the SARS-CoV-2 spike protein, could be explored as probable inhibitors of COVID-19 spike protein through experimental studies."}

{"project":"LitCovid-sentences","denotations":[{"id":"T291","span":{"begin":0,"end":25},"obj":"Sentence"},{"id":"T292","span":{"begin":26,"end":122},"obj":"Sentence"},{"id":"T293","span":{"begin":123,"end":291},"obj":"Sentence"},{"id":"T294","span":{"begin":292,"end":433},"obj":"Sentence"},{"id":"T295","span":{"begin":434,"end":610},"obj":"Sentence"},{"id":"T296","span":{"begin":611,"end":770},"obj":"Sentence"},{"id":"T297","span":{"begin":771,"end":886},"obj":"Sentence"},{"id":"T298","span":{"begin":887,"end":1017},"obj":"Sentence"},{"id":"T299","span":{"begin":1018,"end":1367},"obj":"Sentence"},{"id":"T300","span":{"begin":1368,"end":1597},"obj":"Sentence"},{"id":"T301","span":{"begin":1598,"end":1746},"obj":"Sentence"},{"id":"T302","span":{"begin":1747,"end":1827},"obj":"Sentence"},{"id":"T303","span":{"begin":1828,"end":2030},"obj":"Sentence"}],"namespaces":[{"prefix":"_base","uri":"http://pubannotation.org/ontology/tao.owl#"}],"text":"Conclusion and discussion\nThe spike proteins of corona viruses are essential for entry of the virus into the target cells. The spike protein exists as a trimer on the surface of the virus with one of the monomer in up conformation and the other two in down conformation (Wrapp et al., 2020). The N-terminal region (S1) of the S protein is important for binding to the cellular receptor ACE2 (Hoffmann et al., 2020; Tai et al., 2020). The S protein undergoes priming by cellular protease, TMPRSS2 and the S2 region of the protein is responsible for fusion of viral and cellular membrane (Hoffmann et al., 2020). Therefore, identifying therapeutics for the S protein of the novel corona virus could potentially target the critical process of entry and fusion of the virus.\nCurcumin and its derivatives are known for their many biological activities, one of them is its antiviral activity. Therefore, here, we examined the potential of curcumin, and its derivatives, to bind to the SARS-CoV and SARS-CoV-2 spike protein. From our computational molecular docking approach (using auto dock 4.2, PDB ID - 6CRV, 6M0J) and in-silico ADMET tool, we predicted that Bis-demethoxy curcumin, compound-4 and compound-2 were the most recommended curcumin compounds which bind to RBD domain of the SARS-CoV-2 Spike protein and SARS-CoV spike protein efficiently in in silico studies.\nCurcumin has earlier shown to have specific inhibitory effect on the NA activity in influenza virus (Chen et al., 2013; Richart et al., 2018) and modulating immune response to prevent injury to the lung tissue (Han et al., 2018). Till date, Bis-demethoxy curcumin has shown to have anti-cancer and hepato-protective activities (Kumaravel et al., 2013; Rajagopalan et al., 2010). This is the first time; it is predicted to have a potential anti-viral activity. Therefore, these curcumin derivatives, which have been predicted to bind to the SARS-CoV-2 spike protein, could be explored as probable inhibitors of COVID-19 spike protein through experimental studies."}

{"project":"LitCovid-PubTator","denotations":[{"id":"715","span":{"begin":127,"end":132},"obj":"Gene"},{"id":"716","span":{"begin":386,"end":390},"obj":"Gene"},{"id":"717","span":{"begin":488,"end":495},"obj":"Gene"},{"id":"718","span":{"begin":30,"end":35},"obj":"Gene"},{"id":"719","span":{"begin":672,"end":690},"obj":"Species"},{"id":"731","span":{"begin":1003,"end":1008},"obj":"Gene"},{"id":"732","span":{"begin":1293,"end":1298},"obj":"Gene"},{"id":"733","span":{"begin":1320,"end":1325},"obj":"Gene"},{"id":"734","span":{"begin":979,"end":987},"obj":"Species"},{"id":"735","span":{"begin":992,"end":1002},"obj":"Species"},{"id":"736","span":{"begin":1282,"end":1292},"obj":"Species"},{"id":"737","span":{"begin":1311,"end":1319},"obj":"Species"},{"id":"738","span":{"begin":771,"end":779},"obj":"Chemical"},{"id":"739","span":{"begin":933,"end":941},"obj":"Chemical"},{"id":"740","span":{"begin":1155,"end":1177},"obj":"Chemical"},{"id":"741","span":{"begin":1231,"end":1239},"obj":"Chemical"},{"id":"751","span":{"begin":1919,"end":1924},"obj":"Gene"},{"id":"752","span":{"begin":1987,"end":1992},"obj":"Gene"},{"id":"753","span":{"begin":1452,"end":1467},"obj":"Species"},{"id":"754","span":{"begin":1908,"end":1918},"obj":"Species"},{"id":"755","span":{"begin":1368,"end":1376},"obj":"Chemical"},{"id":"756","span":{"begin":1609,"end":1631},"obj":"Chemical"},{"id":"757","span":{"begin":1845,"end":1853},"obj":"Chemical"},{"id":"758","span":{"begin":1655,"end":1661},"obj":"Disease"},{"id":"759","span":{"begin":1978,"end":1986},"obj":"Disease"}],"attributes":[{"id":"A715","pred":"tao:has_database_id","subj":"715","obj":"Gene:43740568"},{"id":"A716","pred":"tao:has_database_id","subj":"716","obj":"Gene:59272"},{"id":"A717","pred":"tao:has_database_id","subj":"717","obj":"Gene:7113"},{"id":"A718","pred":"tao:has_database_id","subj":"718","obj":"Gene:43740568"},{"id":"A719","pred":"tao:has_database_id","subj":"719","obj":"Tax:2697049"},{"id":"A731","pred":"tao:has_database_id","subj":"731","obj":"Gene:43740568"},{"id":"A732","pred":"tao:has_database_id","subj":"732","obj":"Gene:43740568"},{"id":"A733","pred":"tao:has_database_id","subj":"733","obj":"Gene:43740568"},{"id":"A734","pred":"tao:has_database_id","subj":"734","obj":"Tax:694009"},{"id":"A735","pred":"tao:has_database_id","subj":"735","obj":"Tax:2697049"},{"id":"A736","pred":"tao:has_database_id","subj":"736","obj":"Tax:2697049"},{"id":"A737","pred":"tao:has_database_id","subj":"737","obj":"Tax:694009"},{"id":"A738","pred":"tao:has_database_id","subj":"738","obj":"MESH:D003474"},{"id":"A739","pred":"tao:has_database_id","subj":"739","obj":"MESH:D003474"},{"id":"A740","pred":"tao:has_database_id","subj":"740","obj":"MESH:C034786"},{"id":"A741","pred":"tao:has_database_id","subj":"741","obj":"MESH:D003474"},{"id":"A751","pred":"tao:has_database_id","subj":"751","obj":"Gene:43740568"},{"id":"A752","pred":"tao:has_database_id","subj":"752","obj":"Gene:43740568"},{"id":"A753","pred":"tao:has_database_id","subj":"753","obj":"Tax:11308"},{"id":"A754","pred":"tao:has_database_id","subj":"754","obj":"Tax:2697049"},{"id":"A755","pred":"tao:has_database_id","subj":"755","obj":"MESH:D003474"},{"id":"A756","pred":"tao:has_database_id","subj":"756","obj":"MESH:C034786"},{"id":"A757","pred":"tao:has_database_id","subj":"757","obj":"MESH:D003474"},{"id":"A758","pred":"tao:has_database_id","subj":"758","obj":"MESH:D009369"},{"id":"A759","pred":"tao:has_database_id","subj":"759","obj":"MESH:C000657245"}],"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":"Conclusion and discussion\nThe spike proteins of corona viruses are essential for entry of the virus into the target cells. The spike protein exists as a trimer on the surface of the virus with one of the monomer in up conformation and the other two in down conformation (Wrapp et al., 2020). The N-terminal region (S1) of the S protein is important for binding to the cellular receptor ACE2 (Hoffmann et al., 2020; Tai et al., 2020). The S protein undergoes priming by cellular protease, TMPRSS2 and the S2 region of the protein is responsible for fusion of viral and cellular membrane (Hoffmann et al., 2020). Therefore, identifying therapeutics for the S protein of the novel corona virus could potentially target the critical process of entry and fusion of the virus.\nCurcumin and its derivatives are known for their many biological activities, one of them is its antiviral activity. Therefore, here, we examined the potential of curcumin, and its derivatives, to bind to the SARS-CoV and SARS-CoV-2 spike protein. From our computational molecular docking approach (using auto dock 4.2, PDB ID - 6CRV, 6M0J) and in-silico ADMET tool, we predicted that Bis-demethoxy curcumin, compound-4 and compound-2 were the most recommended curcumin compounds which bind to RBD domain of the SARS-CoV-2 Spike protein and SARS-CoV spike protein efficiently in in silico studies.\nCurcumin has earlier shown to have specific inhibitory effect on the NA activity in influenza virus (Chen et al., 2013; Richart et al., 2018) and modulating immune response to prevent injury to the lung tissue (Han et al., 2018). Till date, Bis-demethoxy curcumin has shown to have anti-cancer and hepato-protective activities (Kumaravel et al., 2013; Rajagopalan et al., 2010). This is the first time; it is predicted to have a potential anti-viral activity. Therefore, these curcumin derivatives, which have been predicted to bind to the SARS-CoV-2 spike protein, could be explored as probable inhibitors of COVID-19 spike protein through experimental studies."}