In:
PLOS ONE, Public Library of Science (PLoS), Vol. 17, No. 6 ( 2022-6-14), p. e0268454-
Abstract:
This study aims to investigate the binding potential of chemical compounds of Senna in comparison with the experimentally tested active phytochemicals against SARS-CoV-2 protein targets to assist in prevention of infection by exploring multiple treatment options. The entire set of phytochemicals from both the groups were subjected to advanced computational analysis that explored functional molecular descriptors from a set of known medicinal-based active therapeutics followed by MD simulations on multiple SARS-CoV-2 target proteins. Our findings manifest the importance of hydrophobic substituents in chemical structures of potential inhibitors through cross-validation with the FDA-approved anti-3CL pro drugs. Noteworthy improvement in end-point binding free energies and pharmacokinetic profiles of the proposed compounds was perceived in comparison to the control drug, vizimpro. Moreover, the identification of common drug targets namely; AKT1, PTGS1, TNF, and DPP4 between proposed active phytochemicals and Covid19 using network pharmacological analysis further substantiate the importance of medicinal scaffolds. The structural dynamics and binding affinities of phytochemical compounds xanthoangelol_E, hesperetin, and beta-sitosterol reported as highly potential against 3CL pro in cell-based and cell-free assays are consistent with the computational analysis. Whereas, the secondary metabolites such as sennosides A, B, C, D present in higher amount in Senna exhibited weak binding affinity and instability against the spike protein, helicase nsp13, RdRp nsp12, and 3CL pro . In conclusion, the results contravene fallacious efficacy claims of Senna tea interventions circulating on electronic/social media as Covid19 cure; thus emphasizing the importance of well-examined standardized data of the natural products in hand; thereby preventing unnecessary deaths under pandemic hit situations worldwide.
Type of Medium:
Online Resource
ISSN:
1932-6203
DOI:
10.1371/journal.pone.0268454
DOI:
10.1371/journal.pone.0268454.g001
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10.1371/journal.pone.0268454.g002
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10.1371/journal.pone.0268454.g003
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10.1371/journal.pone.0268454.g005
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10.1371/journal.pone.0268454.g006
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10.1371/journal.pone.0268454.g007
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10.1371/journal.pone.0268454.g008
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10.1371/journal.pone.0268454.g009
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10.1371/journal.pone.0268454.g010
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10.1371/journal.pone.0268454.g012
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10.1371/journal.pone.0268454.t001
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10.1371/journal.pone.0268454.t002
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10.1371/journal.pone.0268454.t003
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10.1371/journal.pone.0268454.s005
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10.1371/journal.pone.0268454.s007
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10.1371/journal.pone.0268454.s008
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10.1371/journal.pone.0268454.s009
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10.1371/journal.pone.0268454.s010
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10.1371/journal.pone.0268454.s011
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10.1371/journal.pone.0268454.s012
DOI:
10.1371/journal.pone.0268454.s013
DOI:
10.1371/journal.pone.0268454.s014
Language:
English
Publisher:
Public Library of Science (PLoS)
Publication Date:
2022
detail.hit.zdb_id:
2267670-3
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