tetano
Editor, Senior Moderator
Biomed J
. 2020 May 18.
doi: 10.1016/j.bj.2020.05.002. Online ahead of print.
Computation Screening of Narcissoside a Glycosyloxyflavone for Potential Novel Coronavirus 2019 (COVID-19) Inhibitor
Kushagra Dubey[SUP] 1 [/SUP], Raghvendra Dubey[SUP] 2 [/SUP]
Affiliations
Abstract
Objective: The present study demonstrates the potential of flavanoid narcissoside against the novel corona virus (COVID-19) complications using molecular docking studies.
Method: The computation molecular docking screening was performed using Molegro Virtual Docker software (MVD) with grid resolution of 30 ?. Protein of COVID 19 virus was taken from protein data bank.
Result: The standard inhibitor X77 (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide) identified from the protein inhibitor complex 6W63 from protein data bank was docked with COVID 19 protein 6W63 which showed MolDock score of -156.913, rerank Sore -121.296 and H Bond -5.7369, while the flavanoid narcissoside had showed MolDock score -180.739, Rerank Sore -137.092 and H Bond -18.6771. The narcissoside showed potent inhibitory effect which is greater than standard X77. The result showed that narcissoside have high affinity towards 6W63 as it showed thirteen hydrogen bonds with nine amino acids (Arg 188, Glu 166, His 164, Cys 145 (2 bonds), Asn 14 (2 bonds), Cys 44 (2 bonds), His 41 (2 bonds), Gln 192, Thr 190) while X777 showed four hydrogen bonds with amino acids (Gly 143, Cys 145, Glu 166, Ser 144).
Conclusion: From computation approach it was concluded that narcissoside is a potent inhibitor of viral COVID 19 protein 6W63. The narcissoside have high affinity and inhibition potential than standard inhibitor X77 (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide). The narcissoside predicted as more potent inhibitor which can be further optimize, pharmacologically and clinically evaluated for the treatment of novel coronavirus COVID-19.
Keywords: 6W63; COVID-19; Flavonoid; MVD; Molecular docking; X77.
. 2020 May 18.
doi: 10.1016/j.bj.2020.05.002. Online ahead of print.
Computation Screening of Narcissoside a Glycosyloxyflavone for Potential Novel Coronavirus 2019 (COVID-19) Inhibitor
Kushagra Dubey[SUP] 1 [/SUP], Raghvendra Dubey[SUP] 2 [/SUP]
Affiliations
- PMID: 32426388
- PMCID: PMC7233213
- DOI: 10.1016/j.bj.2020.05.002
Abstract
Objective: The present study demonstrates the potential of flavanoid narcissoside against the novel corona virus (COVID-19) complications using molecular docking studies.
Method: The computation molecular docking screening was performed using Molegro Virtual Docker software (MVD) with grid resolution of 30 ?. Protein of COVID 19 virus was taken from protein data bank.
Result: The standard inhibitor X77 (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide) identified from the protein inhibitor complex 6W63 from protein data bank was docked with COVID 19 protein 6W63 which showed MolDock score of -156.913, rerank Sore -121.296 and H Bond -5.7369, while the flavanoid narcissoside had showed MolDock score -180.739, Rerank Sore -137.092 and H Bond -18.6771. The narcissoside showed potent inhibitory effect which is greater than standard X77. The result showed that narcissoside have high affinity towards 6W63 as it showed thirteen hydrogen bonds with nine amino acids (Arg 188, Glu 166, His 164, Cys 145 (2 bonds), Asn 14 (2 bonds), Cys 44 (2 bonds), His 41 (2 bonds), Gln 192, Thr 190) while X777 showed four hydrogen bonds with amino acids (Gly 143, Cys 145, Glu 166, Ser 144).
Conclusion: From computation approach it was concluded that narcissoside is a potent inhibitor of viral COVID 19 protein 6W63. The narcissoside have high affinity and inhibition potential than standard inhibitor X77 (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide). The narcissoside predicted as more potent inhibitor which can be further optimize, pharmacologically and clinically evaluated for the treatment of novel coronavirus COVID-19.
Keywords: 6W63; COVID-19; Flavonoid; MVD; Molecular docking; X77.