Issue 70, 2020

In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS

Abstract

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).

Graphical abstract: In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS

Supplementary files

Article information

Article type
Paper
Submitted
22 Okt. 2020
Accepted
23 Nov. 2020
First published
26 Nov. 2020
This article is Open Access
Creative Commons BY license

RSC Adv., 2020,10, 43103-43108

In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS

S. S. El Hawary, A. R. Khattab, H. S. Marzouk, A. S. El Senousy, M. G. A. Alex, O. M. Aly, M. Teleb and U. R. Abdelmohsen, RSC Adv., 2020, 10, 43103 DOI: 10.1039/D0RA08997D

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