Targeting COVID-19 (SARS-CoV-2) main protease through active phytocompounds of ayurvedic medicinal plants – Emblica officinalis (Amla), Phyllanthus niruri Linn. (Bhumi Amla) and Tinospora cordifolia (Giloy) – A molecular docking and simulation study

Selvakumar Murugesan; Sanjay Kottekad; Inchara Crasta; Sivakumar Sreevathsan; Dandamudi Usharani; Madan Perumal; Sandeep Mudliar

Preprint / Version 1

Targeting COVID-19 (SARS-CoV-2) main protease through active phytocompounds of ayurvedic medicinal plants – Emblica officinalis (Amla), Phyllanthus niruri Linn. (Bhumi Amla) and Tinospora cordifolia (Giloy) – A molecular docking and simulation study

Authors

Selvakumar Murugesan aPlant Cell Biotechnology Department, CSIR-Central Food Technological Research Institute, Mysuru, 570 020, Karnataka, India
Sanjay Kottekad bDepartment of Food Safety and Analytical Quality Control Laboratory, CSIR-Central Food Technological Research Institute, Mysuru, 570 020, Karnataka, India
Inchara Crasta aPlant Cell Biotechnology Department, CSIR-Central Food Technological Research Institute, Mysuru, 570 020, Karnataka, India
Sivakumar Sreevathsan aPlant Cell Biotechnology Department, CSIR-Central Food Technological Research Institute, Mysuru, 570 020, Karnataka, India
Dandamudi Usharani bDepartment of Food Safety and Analytical Quality Control Laboratory, CSIR-Central Food Technological Research Institute, Mysuru, 570 020, Karnataka, India
Madan Perumal cDepartment of Biochemistry, CSIR-Central Food Technological Research Institute, Mysuru, 570 020, Karnataka, India
Sandeep Mudliar aPlant Cell Biotechnology Department, CSIR-Central Food Technological Research Institute, Mysuru, 570 020, Karnataka, India

Keywords:

COVID-19, SARS-CoV-2, Main protease, Medicinal plants, Molecular docking, Molecular dynamics

Abstract

Coronavirus Disease-2019 (COVID-19), a viral disease caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) was declared a global pandemic by WHO in 2020. In this scenario, SARS-CoV-2 main protease (COVID-19 Mpro), an enzyme mainly involved in viral replication and transcription is identified as a crucial target for drug discovery. Traditionally used medicinal plants contain a large amount of bioactives and pave a new path to develop drugs and medications for COVID-19. The present study was aimed to examine the potential of Emblica officinalis (amla), Phyllanthus niruri Linn. (bhumi amla) and Tinospora cordifolia (giloy) bioactive compounds to inhibit the enzymatic activity of COVID-19 Mpro. In total, 96 bioactive compounds were selected and docked with COVID-19 Mpro and further validated by molecular dynamics study. From the docking and molecular dynamics study, it was revealed that the bioactives namely amritoside, apigenin-6-C-glucosyl7-O-glucoside, pectolinarin and astragalin showed better binding affinities with COVID-19 Mpro. Drug-likeness, ADEMT and bioactivity score prediction of best drug candidates were evaluated by DruLiTo, pkCSM and Molinspiration servers, respectively. Overall, the in silico results confirmed that the validated bioactives could be exploited as promising COVID-19 Mpro inhibitors. Keywords: COVID-19, SARS-CoV-2, Main protease, Medicinal plants, Molecular docking, Molecular dynamics