Preprint / Version 1

Promising phytochemicals of traditional Himalayan medicinal plants against putative replication and transmission targets of SARS-CoV-2 by computational investigation

Authors

  • Jagadish Natesh aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, 570 020, India
  • Priya Mondal aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, 570 020, India
  • Bhavjot Kaur aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, 570 020, India
  • Abdul Salam cDepartment of Atomic and Molecular Physics, Centre for Applied Nanosciences, Manipal Academy of Higher Education, Manipal, 576 104, India
  • Srikaa Kasilingam aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, 570 020, India
  • Syed Meeran aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, 570 020, India

Keywords:

COVID-19, SARS-CoV-2, Molecular docking, Himalayan medicinal plants

Abstract

Identification and repurposing of therapeutic and preventive strategies against COVID-19 are rapidly undergoing. Several medicinal plants from the Himalayan region have been traditionally used to treat various human disorders. Thus, in our current study, we intended to explore the potential ability of Himalayan medicinal plant (HMP) bioactives against COVID-19 using computational investigations. Methods Molecular docking was performed against six crucial targets involved in the replication and transmission of SARS-CoV-2. About forty-two HMP bioactives were analyzed against these targets for their binding energy, molecular interactions, inhibition constant, and biological pathway enrichment analysis. Pharmacological properties and potential biological functions of HMP bioactives were predicted using the ADMETlab and PASS webserver respectively. Results Our current investigation has demonstrated that the bioactives of HMPs potentially act against COVID-19. Docking results showed that several HMP bioactives had a superior binding affinity with SARS-CoV-2 essential targets like 3CLpro, PLpro, RdRp, helicase, spike protein, and human ACE2. Based on the binding energies, several bioactives were selected and analyzed for pathway enrichment studies. We have found that selected HMP bioactives may have a role in regulating immune and apoptotic pathways. Furthermore, these selected HMP bioactives have shown lower toxicity with pleiotropic biological activities, including anti-viral activities in predicting activity spectra for substances. Conclusions Current study results can explore the possibility of HMPs as therapeutic agents against COVID-19. Keywords: COVID-19, SARS-CoV-2, Molecular docking, Himalayan medicinal plants

Author Biographies

Jagadish Natesh, aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, 570 020, India

bAcademy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201 002, India

Priya Mondal, aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, 570 020, India

bAcademy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201 002, India

Syed Meeran, aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, 570 020, India

bAcademy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201 002, India