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Roihatul Mutiah
Program Studi Farmasi, Fakultas Kedokteran dan Ilmu Kesehatan, Universitas Islam Negeri Maulana Malik Ibrahim Malang, Malang, Indonesia
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience

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In Silico Studies on The Potential of Green Tea Catechin Compounds (Camellia sinensis) as Antiviral of SARS CoV-2 Againts Spike Glycoprotein (6LZG) and Main Protease (5R7Y) Futna Naufa; Roihatul Mutiah; Yen Yen Ari Indrawijaya
Journal of Food and Pharmaceutical Sciences Vol 10, No 1 (2022): J.Food.Pharm.Sci
Publisher : Institute for Halal Industry and System (IHIS) Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/jfps.3580

Abstract

COVID-19 is a disease caused by SARS CoV-2 by producing structural proteins and non-structural proteins. SARS CoV-2 uses a spike glycoprotein to bind ACE-2 receptors in host cells and uses main protease to replicate. This research aims to screen green tea catechin derivates as an antiviral for SARS CoV-2 through inhibition of spike glycoprotein (6LZG) and main protease (5R7Y). In silico studies carried out are molecular docking, prediction of physicochemical properties, and prediction of toxicity. The potential inhibition was assessed based on binding affinity and interaction of amino acid residues. From the molecular docking process showed that epicatechin and epigallocatechin provide inhibition to spike glycoprotein better than nafamostat indicated by binding affinity of -5.2 kcal/mol and -4.5 kcal/mol, while epigallocatechin gallate and epicatechin gallate provide inhibiton to main protease better than lopinavir with binding affinity of -8.7 kcal/mol and -8.3 kcal/mol. The results of the physicochemical properties prediction showed that only epigallocatechin gallate that did not fulfill five Lipinski's rule. Based on the toxicity class LD50, the derivates of catechin belong to classes 4 and 6. In conclusion, it can be known that epicatechin and epigallocatechin can be developed as an antiviral for SARS CoV-2.
In Silico Studies on The Potential of Green Tea Catechin Compounds (Camellia sinensis) as Antiviral of SARS CoV-2 Againts Spike Glycoprotein (6LZG) and Main Protease (5R7Y) Futna Naufa; Roihatul Mutiah; Yen Yen Ari Indrawijaya
Journal of Food and Pharmaceutical Sciences Vol 10, No 1 (2022): J.Food.Pharm.Sci
Publisher : Institute for Halal Industry and System (IHIS) Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/jfps.3580

Abstract

COVID-19 is a disease caused by SARS CoV-2 by producing structural proteins and non-structural proteins. SARS CoV-2 uses a spike glycoprotein to bind ACE-2 receptors in host cells and uses main protease to replicate. This research aims to screen green tea catechin derivates as an antiviral for SARS CoV-2 through inhibition of spike glycoprotein (6LZG) and main protease (5R7Y). In silico studies carried out are molecular docking, prediction of physicochemical properties, and prediction of toxicity. The potential inhibition was assessed based on binding affinity and interaction of amino acid residues. From the molecular docking process showed that epicatechin and epigallocatechin provide inhibition to spike glycoprotein better than nafamostat indicated by binding affinity of -5.2 kcal/mol and -4.5 kcal/mol, while epigallocatechin gallate and epicatechin gallate provide inhibiton to main protease better than lopinavir with binding affinity of -8.7 kcal/mol and -8.3 kcal/mol. The results of the physicochemical properties prediction showed that only epigallocatechin gallate that did not fulfill five Lipinski's rule. Based on the toxicity class LD50, the derivates of catechin belong to classes 4 and 6. In conclusion, it can be known that epicatechin and epigallocatechin can be developed as an antiviral for SARS CoV-2.
Co-Authors Futna Naufa Yen Yen Ari Indrawijaya