Preprint / Version 1

In-silico investigation of phytochemicals from Asparagus racemosus as plausible antiviral agent in COVID-19

Authors

  • Rupesh Chikhale aSchool of Pharmacy, University of East Anglia, Norwich, UK;
  • Manish Wanjari gRegional Ayurveda Research Institute for Drug Development, Aamkho, Gwalior, India;
  • Suhas Dhaswadikar dDepartment of Pharmaceutical Sciences, R.T.M. University, Nagpur, India;
  • Rupali Prasad dDepartment of Pharmaceutical Sciences, R.T.M. University, Nagpur, India;
  • Nilambari Gurav fPES’s Rajaram and Tarabai Bandekar College of Pharmacy, Ponda, Goa University, Goa, India;
  • Anshul Shakya eDepartment of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh, India;
  • Satyendra Prasad dDepartment of Pharmaceutical Sciences, R.T.M. University, Nagpur, India;
  • Rajesh Patil cSinhgad Technical Education Society’s, Smt. Kashibai Navale College of Pharmacy, Pune, India;
  • Saurabh Sinha bDepartment of Pharmaceutical Sciences, Mohanlal Shukhadia University, Udaipur, India;
  • Shailendra Gurav hDepartment of Pharmacognosy, Goa College of Pharmacy, Goa University, Goa, India

Keywords:

Asparagus racemosus, Shatavari; Molecular docking, nCov-2019, Antiviral, Indian Ayurveda, Pandemic disease

Abstract

COVID-19 has ravaged the world and is the greatest of pandemics in human history, in the absence of treatment or vaccine the mortality and morbidity rates are very high. The present investigation was undertaken to screen and identify the potent leads from the Indian Ayurvedic herb, Asparagus racemosus (Willd.) against SARS-CoV-2 using molecular docking and dynamics studies. The docking analysis was performed on the Glide module of Schrödinger suite on two different proteins from SARS-CoV-2 viz. NSP15 Endoribonuclease and spike receptor-binding domain. Asparoside-C, Asparoside-D and Asparoside -F were found to be most effective against both the proteins as confirmed through their docking score and affinity. Further, the 100 ns molecular dynamics study also confirmed the potential of these compounds from reasonably lower root mean square deviations and better stabilization of Asparoside-C and Asparoside-F in spike receptor-binding domain and NSP15 Endoribonuclease respectively. MM-GBSA based binding free energy calculations also suggest the most favourable binding affinities of Asparoside-C and Asparoside-F with binding energies of −62.61 and −55.19 Kcal/mol respectively with spike receptor-binding domain and NSP15 Endoribonuclease. Highlights Asparagus racemosus have antiviral potential Phytochemicals of Shatavari showed promising in-silico docking and MD results Asparaoside-C and Asparoside-F has good binding with target proteins Asparagus racemosus holds promise as SARS-COV-2 (S) and (N) proteins inhibitor Communicated by Ramaswamy H. Sarma Keywords: Asparagus racemosus, Shatavari; Molecular docking, nCov-2019, Antiviral, Indian Ayurveda, Pandemic disease

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