The Thai Journal of Pharmaceutical Sciences
Abstract
Background: Coronavirus disease (COVID-19) outbreak prompts the world to develop novel drugs to treat the disease. Targeting the virus protein has attracted a great interest in COVID-19 drug discovery. The 3-chymotrypsin-like cysteine protease (3CLpro) of SARS-CoV-2 protein is one of the promising targets for its important role in viral replication. Various efforts have been made to find a specific therapeutic for COVID-19, including those derived from plants as anti-COVID-19. Green tea (Camellia sinensis L.) contains polyphenols which have been known for their health benefits. Objectives: This study aims to discover the activity of green tea polyphenols as 3CLpro of SARS-CoV-2 inhibitor in silico which may be applied to treat COVID-19. Methodology: The research was conducted using molecular docking and molecular dynamics simulation. Results: The molecular docking study of green tea polyphenols in complex with 3CLpro of SARS-CoV-2 (PDB: 7C8T) showed that gallocatechin-3-gallate (GCG) and catechin-gallate (CG) have binding free energy (ΔG) lower than reference ligand. Complex of GCG and 3CLpro of SARS-CoV-2 appears very stable and also has the lowest flexibility compared to CG and reference ligand based on root mean square deviation and root mean square fluctuation plot analysis using molecular dynamic simulation. Conclusion: This study concludes that GCG has potential to be developed as a 3CLpro of SARS-CoV-2 inhibitor.
DOI
10.56808/3027-7922.2827
Recommended Citation
Junaidin, Junaidin; Maulidya, Selvira Anandia Intan; Budipramana, Krisyanti; Ismail, Faisal; Yuniarta, Tegar Achsendo; and Sylvia, Diana
(2023)
"In silico study of polyphenol
compounds from green tea (Camellia
sinensis L.) as inhibitors of 3CLPRO of
SARS-COV2,"
The Thai Journal of Pharmaceutical Sciences: Vol. 47:
Iss.
3, Article 1.
DOI: https://doi.org/10.56808/3027-7922.2827
Available at:
https://digital.car.chula.ac.th/tjps/vol47/iss3/1