Preprint / Version 1

Quest for Anti-SARS-CoV-2 antiviral therapeutics: in-silico and in-vitro analysis of edible mushroom- Cordyceps militaris

Authors

  • Pradeep Gandhale aICAR-National Institute of High-Security Animal Diseases, Bhopal, Madhya Pradesh- 462 021, India
  • Sandeep Das dDepartment of Biotechnology, Bodoland University, Assam, 783 370, India
  • Muniappan Ayyanar gDepartment of Botany, A.V.V.M. Sri Pushpam College (Autonomous), Poondi (Affiliated to Bharathidasan University), Thanjavur, Tamil Nadu, India
  • Nilambari Gurav fDepartment of Pharmacognosy, PES's Rajaram and Tarabai Bandekar College of Pharmacy, Ponda, Goa-403 401, India
  • Mohd Khan eDepartment of Biochemistry, College of Science, King Saud University, Riyadh, Saudi Arabia
  • Raju Ali dDepartment of Biotechnology, Bodoland University, Assam, 783 370, India
  • Vashkar Biswa dDepartment of Biotechnology, Bodoland University, Assam, 783 370, India
  • Pukar Khanal cDepartment of Pharmacology, KLE College of Pharmacy Belagavi, KLE Academy of Higher Education and Research (KAHER) Belagavi- 590010, India
  • Rupesh Chikhale bUCL School of Pharmacy, 29−39 Brunswick Square, London, WC1N 1AX, UK
  • Shailendra Gurav hDepartment of Pharmacognosy, Goa College of Pharmacy, Goa University, Goa- 403 001, India

Keywords:

Covid-19, Molecular docking, Molecular dynamics, Network pharmacology, Edible mushroom

Abstract

The emergence and evolution of SARS-CoV-2 resulted a severe threat to public health globally. Due to the lack of an effective vaccine with durable immunity, the disease transited into the endemic phase, necessitating potent antiviral therapy including a scientific basis for current traditional herbal medicine. Objective This study aimed to conduct a pharmacoinformatic analysis of selected chemical ingredients and in-vitro evaluation of Cordyceps militaris extract against SARS-CoV-2. Materials and methods C. militaris, the widely used fungus in conventional herbal medicine, was subjected to computational investigation using molecular docking, molecular dynamic simulation and network pharmacology analysis followed by the in-vitro assay for evaluating its anti-SARS-CoV-2 potential. Results The molecular docking analysis of C. militaris revealed the Cordycepin's highest affinity (−9.71 kcal/mol) than other molecules, i.e., Cicadapeptin-I, Cicadapeptin-II, Cordycerebroside-B, and N-Acetyl galactosamine to the receptor binding domain of the SARS-CoV-2 spike protein. C. militaris aqueous extract could reduce the SARS-CoV-2 viral copy numbers by 50.24% using crude extract at 100 μg/mL concentration. Conclusion These findings suggest that C. militaris has promising anti-SARS-CoV-2 activity and may be explored as traditional medicine for managing the COVID-19 surge in the endemic phase. Keywords: Covid-19, Molecular docking, Molecular dynamics, Network pharmacology, Edible mushroom

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