Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation
Authors
Priya Mondal
aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, Karnataka, India
Jagadish Natesh
aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, Karnataka, India
Abdul Salam
cDepartment of Atomic and Molecular Physics, Centre for Applied Nanosciences, Manipal Academy of Higher Education, Manipal, Karnataka, India
Saravanamuthu Thiyagarajan
dInstitute of Bioinformatics and Applied Biotechnology (IBAB), Biotech Park, Electronic City Phase I, Electronic City, Bangalore, Karnataka, India
Syed Meeran
aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, Karnataka, India
COVID-19 is an infectious pandemic caused by the SARS-CoV-2 virus. The critical components of SARS-CoV-2 are the spike protein (S-protein) and the main protease (Mpro). Mpro is required for the maturation of the various polyproteins involved in replication and transcription. S-protein helps the SARS-CoV-2 to enter the host cells through the angiotensin-converting enzyme 2 (ACE2). Since ACE2 is required for the binding of SARS-CoV-2 on the host cells, ACE2 inhibitors and blockers have got wider attention, in addition to S-protein and Mpro modulators as potential therapeutics for COVID-19. So far, no specific drugs have shown promising therapeutic potential against COVID-19. The current study was undertaken to evaluate the therapeutic potential of traditional medicinal plants against COVID-19. The bioactives from the medicinal plants, along with standard drugs, were screened for their binding against S-protein, Mpro and ACE2 targets using molecular docking followed by molecular dynamics. Based on the higher binding affinity compared with standard drugs, bioactives were selected and further analyzed for their pharmacological properties such as drug-likeness, ADME/T-test, biological activities using in silico tools. The binding energies of several bioactives analyzed with target proteins were relatively comparable and even better than the standard drugs. Based on Lipinski factors and lower binding energies, seven bioactives were further analyzed for their pharmacological and biological characteristics. The selected bioactives were found to have lower toxicity with a higher GI absorption rate and potent anti-inflammatory and anti-viral activities against targets of COVID-19. Therefore, the bioactives from these medicinal plants can be further developed as phytopharmaceuticals for the effective treatment of COVID-19.
Keywords: COVID-19, SARS-CoV-2, molecular docking, molecular dynamics, medicinal plants
Author Biographies
Priya Mondal, aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, Karnataka, India
bAcademy of Scientific and Innovative Research (AcSIR), Ghaziabad, Uttar Pradesh, India
Jagadish Natesh, aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, Karnataka, India
bAcademy of Scientific and Innovative Research (AcSIR), Ghaziabad, Uttar Pradesh, India
Syed Meeran, aDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, Karnataka, India
bAcademy of Scientific and Innovative Research (AcSIR), Ghaziabad, Uttar Pradesh, India
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