In silico screening of natural compounds to inhibit interaction of human ACE2 receptor and spike protein of SARS-CoV-2 for the prevention of COVID-19

Abstract

A computational investigation was carried out to find out potential phytochemicals that could inhibit the binding of human angiotensin-converting enzyme-2 (ACE2) receptors to spike protein of SARS-CoV-2 which is an essential step to gain entry inside human cells and onset of viral infection known as Coronavirus disease (COVID-19). A library of phytochemicals was screened by virtual screening against ACE2 receptors resulting in twenty phytochemicals out of 686 which had binding energy (−11.8 to −6.9 kcal/mol). Drug-likeness gave five hits, but ADMET analysis yielded 4 nontoxic hit phytochemicals. Molecular dynamics simulation of four-hit compounds resulted in acceptable stability and good dynamics behavior. These phytochemicals are Hinokinin, Gmelanone, Isocolumbin, and Tinocordioside, from Vitis vinifera, Gmelina arborea, and Tinospora cordifolia. The above-mentioned phytochemicals may be promising ACE2 inhibitors and can prevent infection of SARS-CoV-2 by inhibiting the entry of the virus into host cells.

Communicated by Ramaswamy H. Sarma

Keywords:

• COVID-19
• ACE2 inhibitor
• SARS-CoV-2
• molecular docking
• MD simulation

Acknowledgments

The authors acknowledge the Department of Botany, Kumaun University, SSJ Campus, and Almora to provide basic facilities to conduct this research work. We also extend our acknowledge to RUSA, Ministry of HRDG of India, to provide Computational infrastructure for establishing the Bioinformatics Centre in Kumaun University, SSJ Campus, Almora. The help provided by Director, G.B. Pant National Institute of Himalayan Environment, Kosi-Katarmal, Almora, Uttarakhand 263643, India is highly acknowledged.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.