identification of SARS-CoV-2 spike (S) protein-ACE2 complex inhibitors from eight species and cultivars analyzed by LC-MS
Coronavirus (CoV) is a positive RNA genome virus causing a global panic nowadays. Tecoma is a medicinally-valuable genus in the Bignoniaceae family, with some of its species exhibiting anti-HIV activity. This encouraged us to conduct an in silico exploration of some phytocompounds in Tecoma species...
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Published in | RSC advances Vol. 1; no. 7; pp. 4313 - 4318 |
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Main Authors | , , , , , , , |
Format | Journal Article |
Published |
26.11.2020
|
Online Access | Get full text |
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Summary: | Coronavirus (CoV) is a positive RNA genome virus causing a global panic nowadays.
Tecoma
is a medicinally-valuable genus in the Bignoniaceae family, with some of its species exhibiting anti-HIV activity. This encouraged us to conduct an
in silico
exploration of some phytocompounds in
Tecoma
species cultivated in Egypt, namely
Tecoma capensis
and its four varieties
i.e.
yellow, harmony, pink and red,
T. grandiflora
Loisel.,
T. radicans
L., and one hybrid
i.e. Tecoma
×
smithii
W. Watson. LC/MS-based metabolite profiling of the studied
Tecoma
plants resulted in the dereplication of 12 compounds (
1-12
) belonging to different phytochemical classes
viz.
alkaloids, iridoids, flavonoids and fatty acid esters. The
in silico
inhibitory action of these compounds against SARS-CoV-2 spike protein C-terminal domain in complex with human ACE2 was assessed
via
molecular docking. Succinic acid decyl-3-oxobut-2-yl ester (
10
), a fatty acid ester, possessed the best binding affinity (−6.77 kcal mol
−1
), as compared to hesperidin (
13
) (−7.10 kcal mol
−1
).
In silico
exploration of 12
Tecoma
phytocompounds that could serve as potential inhibitors of SARS-CoV entry to host cells. |
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Bibliography: | Electronic supplementary information (ESI) available. See DOI 10.1039/d0ra08997d |
ISSN: | 2046-2069 |
DOI: | 10.1039/d0ra08997d |