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

Seham S El Hawary,Mohamed Teleb,Mariam G A Alex,Hanan S Marzouk,Amira R Khattab,Amira S El Senousy,Usama Ramadan Abdelmohsen,Omar M Aly

doi:10.1039/d0ra08997d

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).

Highlights

Coronaviruses (CoVs) are positive RNA genome viruses, belonging to the Coronaviridae family of the Nidovirales order, which is divided into four genera (A, B, C and D)
Twelve phytocompounds belonging to different phytochemical classes viz. alkaloids, iridoids, avonoids, and fatty acid esters, have been identi ed by dereplication of the obtained LC-HRESIMS derived metabolite pro les of the eight Tecoma species and cultivars (Table 1)
The molecular ion peaks appeared at m/ z 325.1835, 349.1141, 327.2163 and 311.1672, with their predicted molecular formulas of C21H26O3, C19H26O6, C18H32O5 and C20H40O2 were dereplicated to be corresponding to four fatty acid esters viz. octanoic acid, 4-benzyloxyphenyl ester (1), fumaric acid, 3,4-dimethoxyphenyl heptyl ester (2), succinic acid, decyl 3-oxobut-2-yl ester (10) and valeric acid, pentadecyl ester (12), respectively

Summary

Introduction

Coronaviruses (CoVs) are positive RNA genome viruses, belonging to the Coronaviridae family of the Nidovirales order, which is divided into four genera (A, B, C and D). CoV possess four structural proteins: spike protein, envelope protein, membrane protein, and nucleocapsid protein.[1] Spike protein promotes host attachment and viral cell membrane fusion during virus infection.[2] Potential anti-coronavirus treatments can be divided into two main categories, one operating on the human immune system or human cells, and the other on the coronavirus itself.[3] Viruses

Methods

Results

Conclusion