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

doi:10.1039/D0RA08997D

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,^a Amira R. Khattab,

*^b Hanan S. Marzouk,^c Amira S. El Senousy,^a Mariam G. A. Alex,^c Omar M. Aly,^d Mohamed Teleb^e and Usama Ramadan Abdelmohsen

*^fg

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* Corresponding authors

^a Pharmacognosy Department, Faculty of Pharmacy, Cairo University, Egypt

^b Pharmacognosy Department, College of Pharmacy, Arab Academy for Science, Technology and Maritime Transport, Alexandria 1029, Egypt
E-mail: Dr_amira_khattab@aast.edu

^c Pharmacognosy Department, Faculty of Pharmacy, Pharos University in Alexandria, Egypt

^d Medicinal Chemistry Department, Faculty of Pharmacy, Minia University, Minia, Egypt

^e Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Alexandria University, Alexandria, Egypt

^f Pharmacognosy Department, Faculty of Pharmacy, Deraya University, Minia 61111, Egypt
E-mail: usama.ramadan@mu.edu.eg

^g Pharmacognosy Department, Faculty of Pharmacy, Minia University, Minia, Egypt

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).

This article is part of the themed collections: Coronavirus articles - free to access collection and 2020 RSC Advances HOT Article Collection

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

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

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