Preprint / Version 1

Computational and network pharmacology studies of Phyllanthus emblica to tackle SARS-CoV-2

Authors

  • Rupesh Chikhale aUCL School of Pharmacy, Brunswick Square, London WC1N 1AX, United Kingdom
  • Saurabh Sinha bDepartment of Pharmaceutical Sciences, Mohanlal Shukhadia University, Udaipur, Rajasthan 313 001, India
  • Pukar Khanal cDepartment of Pharmacology and Toxicology, KLE College of Pharmacy, KLE, Academy of Higher Education and Research (KAHER), Belagavi 590010, India
  • Nilambari Gurav dDepartment of Pharmacognosy and Phytochemistry, PES's Rajaram and Tarabai Bandekar College of Pharmacy, Ponda, Goa University, Goa 403401, India
  • Muniappan Ayyanar eDepartment of Botany, A.V.V.M. Sri Pushpam College (Autonomous), Bharathidasan University, Poondi, Thanjavur 613 503, India
  • Satyendra Prasad fDepartment of Pharmaceutical Sciences, R.T.M. University, Nagpur, Maharashtra 440033, India
  • Manish Wanjari gRegional Ayurveda Research Institute for Drug Development, Pune, Maharashtra, India
  • Rajesh Patil hSinhgad Technical Education Society's, Smt. Kashibai Navale College of Pharmacy, Pune, Maharashtra, India
  • Shailendra Gurav iDepartment of Pharmacognosy and Phytochemistry, Goa College of Pharmacy, Panaji, Goa University, Goa- 403 001, India

Keywords:

Emblica officinalis, COVID19, Pandemic, Chlorogenic acid, Amlaki, Myricetin, Molecular Dynamics, Ayurveda

Abstract

Since December 2019, SARS-CoV-2 had been a significant threat globally, which has accounted for about two million deaths. Several types of research are undergoing and have reported the significant role of repurposing existing drugs and natural lead in the treatment of COVID-19. The plant Phyllanthus emblica (Synonym-Emblica officinalis) (Euphorbiaceae) is a rich source of vitamin C, and its use as an antiviral agent has been well established. Purpose The present study was undertaken to investigate the potency of the several components of Phyllanthus emblica against three protein targets of 2019-nCoV viz. NSP15 endoribonuclease, main protease, and receptor binding domain of prefusion spike protein using molecular docking and dynamics studies. Methods The docking simulation studies were carried out using Schrödinger maestro 2018-1 MM share version, while dynamics studies were conducted to understand the binding mechanism and the complexes' stability studies. Results Out of sixty-six tested compounds, Chlorogenic acid, Quercitrin, and Myricetin were most effective in showing the highest binding energy against selected protein targets of SARS-CoV-2. The network pharmacology analysis study confirmed these compounds' role in modulating the immune response, inflammatory cascade, and cytokine storm through different signaling pathways. Conclusion Current pharmacoinformatic approach shows possible role of Phyllanthus emblica in the treatment and management of COVID-19. Keywords: Emblica officinalis, COVID19, Pandemic, Chlorogenic acid, Amlaki, Myricetin, Molecular Dynamics, Ayurveda

Downloads