Molecular Docking of Secondary Metabolites from Lichens Targeting Sars-CoV-2 Main Protease (Mpro) and Spike Protein Receptors | Chapter 5 | Novel Aspects on Pharmaceutical Research Vol. 7

 This episode aimed to screen the flowerless plant substances to label the potential drug to inhibit SARS-CoV-2 main protease and spike protein by microscopic docking system.COVID-19 (Coronavirus disease) is induced by severe severe respiratory disease coronavirus (SARS-CoV)-2. It is a deadly pathogenic and transmissible bacterium. Since there is no particular antiviral treatment against COVID-19, labeling new therapeutics is a important need. Plant natural wealthes represent the rich source of alive molecules that can find many uses in the field of plant structure, pharmacy, and cure including oncology. The COVID-19 main protease (Mpro) and pierce proteins (S protein) were selected as target proteins. A total of 108 flowerless plant compounds were subjected to ADMET reasoning and 14 compounds were selected established the ADMET properties and Lipinski’s rule of five. The Schrodinger Glide piece software was used to act molecular docking for protect of chosen individual flowerless plant metabolites against the primary protease and pierce protein receptors of SARS-CoV-2.  Molecular docking studies of flowerless plant secondary metabolites (14 compounds) were completed activity with SARS-CoV-2 proteins. The interactions of flowerless plant metabolites with main protease and pierce protein of SARS-CoV-2 tabulated accompanying G-Score, number of hydrogen bonds, bond length, and the communicating residues. Among the lead compounds, fallacinol (1,8-dihydroxy-3-(hydroxymethyl)-6 methoxyanthracene - 9,10-dione) showed the topmost binding energy value of -11.83 kcal/mol against pierce protein, and 4-O-Demethyl barbatic acid (4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid ) exhibited the chief dock score of -11.67 kcal/mol against main protease. This study finding desires that lichen wealthes may potential inhibitors of receptors of  SARS-CoV-2.

Author(s) Details:

S. Senthil Prabhu,
Department of Microbiology, Dr. N.G.P. Arts and Science College, Coimbatore, Tamil Nadu, India.

R. Sathish Kumar,
Department of Biotechnology, Kongunadu Arts and Science College, Coimbatore, Tamil Nadu, India.

J. Rengaramanujam,
Department of Microbiology, Dr. N.G.P. Arts and Science College, Coimbatore, Tamil Nadu, India.

Please see the link here: https://stm.bookpi.org/NAPR-V7/article/view/11435