Acta Biochimica Indonesiana
Vol. 4 No. 2 (2021): Acta Biochimica Indonesiana

Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer

Dona Marisa (Department of Biomedicine, Faculty of Medicine, Lambung Mangkurat University, Banjarmasin 70123, Indonesia)
Lisda Hayatie (Department of Microbiology and Parasitology, Faculty of Medicine, Lambung Mangkurat University, Banjarmasin 70123, Indonesia)
Siti Juliati (Department of Biochemistry/Medical Chemistry, Faculty of Medicine, Lambung Mangkurat University, Banjarmasin 70123, Indonesia)
Eko Suhartono (Wetland Disease Center, Faculty of Medicine, Lambung Mangkurat University, Banjarmasin 70123, Indonesia)
Noer Komari (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Lambung Mangkurat University, Banjarmasin 70123, Indonesia)



Article Info

Publish Date
31 Dec 2021

Abstract

Background: Stenochlaena palustris, also known as kelakai or lemidi, is frequently linked to anti-inflammatory, anti-bacterial, anti-fungal, and antioxidant properties. S. palustris phytosterols are suggested to suppress the progression of breast cancer. Objective: The objective of this study is to evaluate the potential of phytosterols found in S. palustris to act as estrogen receptor (ER) inhibitors. Methods: Phytosterols (alpha-tocopherol, beta-sitosterol, campesterol, stigmasterol, fucosterol) were docked to estrogen receptor (PDB ID: 7KBS). Molecular docking parameters included Gibb's free energy and interactions between ligand and protein. ADMET properties were analyzed using pkCSM and SwissADME. Results: Alpha-tocopherol showed the highest interaction with the estrogen receptor with ΔG value -8. 9254 kcal/mol (the native ligand, raloxifene, had a G value of -12.052 kcal/mol). Leu387 (hydrogen bond); Phe404 (Phi-phi-T shaped), Leu391, Leu346, Trp383, Leu354, Ala350, Leu525, Leu349 (Alkyl) were among the residues by which a-tocopherol interacted with ER. Alpha-tocopherol has no hepatotoxicity and no skin sensitization. Conclusion: By suppressing ERa, phytosterols from S. palustris may have potential anti-breast cancer activity and may be used to prevent estrogen-dependent human cancers like breast cancer.

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Journal Info

Abbrev

actabioina

Publisher

Subject

Biochemistry, Genetics & Molecular Biology

Description

Acta Biochimica Indonesiana (ActaBiolna) is a peer-reviewed and open-access journal that disseminates original research articles and review articles covering diverse topics in Biochemistry and Molecular Biology. The journal is published biannually by Indonesian Society for Biochemistry and Molecular ...