Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein

Seema A Kulkarni; Santhosh Kumar Nagarajan; Veena Ramesh; Velusamy Palaniyandi; S Periyar Selvam; Thirumurthy Madhavan

doi:10.1016/j.molstruc.2020.128823

Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein

J Mol Struct. 2020 Dec 5:1221:128823. doi: 10.1016/j.molstruc.2020.128823. Epub 2020 Jul 4.

Authors

Seema A Kulkarni¹, Santhosh Kumar Nagarajan², Veena Ramesh³, Velusamy Palaniyandi¹, S Periyar Selvam⁴, Thirumurthy Madhavan²

Affiliations

¹ Department of Biotechnology, School of Bioengineering, SRM Institute of Science and Technology, Kattankulathur, Chennai, 603203, Tamil Nadu, India.
² Department of Genetic Engineering, Computational Biology Lab, School of Bioengineering, SRM Institute of Science and Technology, SRM Nagar, Kattankulathur, Chennai, 603203, India.
³ StemOnc R&D Private Ltd, Kilpauk, Chennai, Tamilnadu, India, 600010.
⁴ Department of Food and Process Engineering, School of Bioengineering, SRM Institute of Science and Technology, Kattankulathur, Chennai, 603203, Tamil Nadu, India.

Abstract

COVID-19, caused by SARS-CoV-2 has recently emerged as a global pandemic. Intense efforts are ongoing to find a vaccine or a drug to control the disease across the globe. Meanwhile, alternative therapies are also being explored to manage the disease. Phytochemicals present in essential oils are promising candidates which have been known to possess wide range of therapeutic activities. In this study, major components of several essential oils which are known for their antimicrobial properties have been docked against the S1 receptor binding domain of the spike (S) glycoprotein, which is the key target for novel antiviral drugs, to ascertain their inhibitory effects based on their binding affinities. It has been found that some monoterpenes, terpenoid phenols and phenyl propanoids such as anethole, cinnamaldehyde, carvacrol, geraniol, cinnamyl acetate, L-4-terpineol, thymol and pulegone from essential oils extracted from plants belonging to families such as Lamiaceae, Lauraceae, Myrtaceae, Apiaceae, Geraniaceae and Fabaceae are effective antiviral agents that have potential to inhibit the viral spikeprotein.

Keywords: Antiviral; COVID-19; Essential oils; Phytochemicals; SARS-CoV-2.