Preprint / Version 1

Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study

Authors

  • Shanmugaraj Gowrishankar aDepartment of Biotechnology, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, India
  • Sankar Muthumanickam bDepartment of Bioinformatics, Alagappa University, Karaikudi, Tamil Nadu, India
  • Arumugam Kamaladevi cDepartment of Animal Science, School of Life Sciences, Bharathidasan University, Tiruchirappalli, Tamil Nadu, India
  • Chandrasekar Karthika aDepartment of Biotechnology, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, India
  • Ravi Jothi aDepartment of Biotechnology, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, India
  • Pandi Boomi bDepartment of Bioinformatics, Alagappa University, Karaikudi, Tamil Nadu, India
  • Dharuman Maniazhagu dDepartment of Physical Education & Health Sciences, Alagappa University, Karaikudi, India
  • Shunmugiah Pandian aDepartment of Biotechnology, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, India

Keywords:

SARS-CoV-2, COVID-19, ACE-2, 3CLpro, RdRp, Spike protein, In silico, Herbal steam inhalation therapy

Abstract

COVID-19, the presently prevailing global public health emergency has culminated in international instability in economy. This unprecedented pandemic outbreak pressingly necessitated the trans-disciplinary approach in developing novel/new anti-COVID-19 drugs especially, small molecule inhibitors targeting the seminal proteins of viral etiological agent, SARS-CoV-2. Methods Based on the traditional medicinal knowledge, we made an attempt through molecular docking analysis to explore the phytochemical constituents of three most commonly used Indian herbs in ‘steam inhalation therapy’ against well recognized viral receptor proteins. Results A total of 57 phytochemicals were scrutinized virtually against four structural protein targets of SARS-CoV-2 viz. 3CLpro, ACE-2, spike glycoprotein and RdRp. Providentially, two bioactives from each of the three plants i.e. apigenin-o-7-glucuronide and ellagic acid from Eucalyptus globulus; eudesmol and viridiflorene from Vitex negundo and; vasicolinone and anisotine from Justicia adhatoda were identified to be the best hit lead molecules based on interaction energies, conventional hydrogen bonding numbers and other non-covalent interactions. On comparison with the known SARS-CoV-2 protease inhibitor –lopinavir and RdRp inhibitor –remdesivir, apigenin-o-7-glucuronide was found to be a phenomenal inhibitor of both protease and polymerase, as it strongly interacts with their active sites and exhibited remarkably high binding affinity. Furthermore, in silico drug-likeness and ADMET prediction analyses clearly evidenced the usability of the identified bioactives to develop as drug against COVID-19. Conclusion Overall, the data of the present study exemplifies that the phytochemicals from selected traditional herbs having significance in steam inhalation therapy would be promising in combating COVID-19. Keywords: SARS-CoV-2, COVID-19, ACE-2, 3CLpro, RdRp, Spike protein, In silico, Herbal steam inhalation therapy

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