In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2

Abstract

Cinnamon has been utilized to remedy a lot of afflictions of humans. Literary works illustrate that it possesses numerous biological activities. Our research study is intended to recognize the phyto-derived antiviral substances from Cinnamon against COVID-19 main protease enzyme and to understand the in silico molecular basis of its activity. In the present study, 48 isolates compounds from Cinnamon retrieved from the PubMed database, are subjected to docking analysis. Docking study was performed using Autodock vina and PyRx software. Afterwards, admetSAR, as well as DruLiTo servers, were used to investigate drug-likeness prophecy. Our study shows that the nine phytochemicals of Cinnamon are very likely against the main protease enzyme of COVID-19. Further MD simulations could identify Tenufolin (TEN) and Pavetannin C1 (PAV) as hit compounds. Utilizing contemporary strategies, these phyto-compounds from a natural origin might establish a reliable medication or support lead identification. Identified hit compounds can be further taken for in vitro and in vivo studies to examine their effectiveness versus COVID-19.

Abstract

Communicated by Ramaswamy H. Sarma

Keywords:

• Cinnamon
• SARS CoV-2
• main protease
• spike glycoprotein
• autodock

Acknowledgements

Authors are thankful to K L College of Pharmacy, Koneru Lakshmaiah Education Foundation and M.S. Ramaiah University of Applied Sciences for providing necessary support to conduct the research and Siddaganga Institute of Technology, Tumakuru, India, for their encouragement and support in MD simulations.

Disclosure statement

All the authors declare no conflict of interest.

Additional information

Funding

Vivek thank Karnataka Biotechnology and Information Technology Services (KBITS), Bangalore for providing the grant to establish the computational facility under Biotech Policy-II, Biotechnology Finishing School and Biotechnology Skill Enhancement Programme (BiSEP) at the Department of Biotechnology, Siddaganga Institute of Technology, Tumakuru - 572103, Karnataka.