Molecullar Docking of Epigallocatechin-3-gallate (EGCG) on Keap1-Nrf2 Complex Protein in Photoaging Prevention

Authors

  • Damayanti1,2, Cita Rosita Sigit Prakoeswa2 , Djoko Agus Purwanto3 , Anang Endaryanto4 , Siswandono3

DOI:

https://doi.org/10.37506/mlu.v20i3.1436

Keywords:

photoaging, EGCG, Keap1-Nrf2, in silico, docking.

Abstract

Photoaging is an extrinsic skin aging caused by ultraviolet radiation. It may affect patients’ quality of life.

Ultraviolet radiation causes increasing of Kelch-like ECH-associating protein1-nuclear factor erythoid

2-related factor 2 (Keap1-Nrf2) protein, that plays role in photoaging pathogenesis. Many substances, such

as green tea catechins, have been developed in photoaging prevention. The most abundant catechin in green

tea is epigallocatechin-3-gallate (EGCG). This study was an in silico study, aimed to obtain the effectiveness

of EGCG through molecular docking on Keap1-Nrf2 protein. The bioinformatics tools used in this study,

were Protein Data Bank (PDB), ChemDraw, Chem3D, and Molegro Virtual Docker (MVD) software. Mol

Dock and ReRank score was evaluated in this study, reflected the interaction between Keap1-Nrf2 protein

and compound molecules. The prediction of EGCG pharmacokinetics were performed using pkCSM On

Line Tool. The result of molecular docking between Keap1-Nrf2 protein with a candidate ligand (EGCG),

a control ligand (arbutin), and a reference ligand (FB2_1615[A]) using MVD software, showed that the

binding affinity of Keap1-Nrf2 protein with EGCG to be the lowest. The prediction of skin permeability

of EGCG using pkCSM On-Line Tool was -2.735 cm/h and it was predicted that EGCG did not cause

skin sensitization and AMES toxicity. EGCG has higher potential than arbutin and reference ligand to be

an alternative agent in photoaging prevention. EGCG was predicted to have good skin absorption profile,

without toxicity effect.

Author Biography

Damayanti1,2, Cita Rosita Sigit Prakoeswa2 , Djoko Agus Purwanto3 , Anang Endaryanto4 , Siswandono3

1 Doctoral Study Program of Medical Science, Faculty of Medicine, Airlangga University, Indonesia, 2Department

of Dermatology and Venereology, Faculty of Medicine, Airlangga University, Indonesia, 3 Department of

Pharmaceutical Chemistry, Faculty of Pharmacy, Airlangga University, Indonesia, 4 Department of Pediatrics,

Faculty of Medicine, Airlangga University, Indonesia

Published

2020-07-24

How to Cite

Damayanti1,2, Cita Rosita Sigit Prakoeswa2 , Djoko Agus Purwanto3 , Anang Endaryanto4 , Siswandono3. (2020). Molecullar Docking of Epigallocatechin-3-gallate (EGCG) on Keap1-Nrf2 Complex Protein in Photoaging Prevention. Medico Legal Update, 20(3), 439-445. https://doi.org/10.37506/mlu.v20i3.1436

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