Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer
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...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Indonesian Society for Biochemistry and Molecular Biology
2021-12-01
|
| Series: | Acta Biochimica Indonesiana |
| Subjects: | |
| Online Access: | https://pbbmi.org/newjurnal/index.php/actabioina/article/view/59 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1825199545707921408 |
|---|---|
| author | Dona Marisa Lisda Hayatie Siti Juliati Eko Suhartono Noer Komari |
| author_facet | Dona Marisa Lisda Hayatie Siti Juliati Eko Suhartono Noer Komari |
| author_sort | Dona Marisa |
| collection | DOAJ |
| description |
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.
|
| format | Article |
| id | doaj-art-01b44e181ae34e99b55424ab3e523728 |
| institution | Kabale University |
| issn | 2654-6108 2654-3222 |
| language | English |
| publishDate | 2021-12-01 |
| publisher | Indonesian Society for Biochemistry and Molecular Biology |
| record_format | Article |
| series | Acta Biochimica Indonesiana |
| spelling | doaj-art-01b44e181ae34e99b55424ab3e5237282025-02-08T03:06:06ZengIndonesian Society for Biochemistry and Molecular BiologyActa Biochimica Indonesiana2654-61082654-32222021-12-014210.32889/actabioina.59Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer Dona Marisa0Lisda Hayatie1Siti Juliati2Eko Suhartono3Noer Komari4Department of Biomedicine, Faculty of Medicine, Lambung Mangkurat University, Banjarmasin 70123, IndonesiaDepartment of Microbiology and Parasitology, Faculty of Medicine, Lambung Mangkurat University, Banjarmasin 70123, IndonesiaDepartment of Biochemistry/Medical Chemistry, Faculty of Medicine, Lambung Mangkurat University, Banjarmasin 70123, IndonesiaWetland Disease Center, Faculty of Medicine, Lambung Mangkurat University, Banjarmasin 70123, IndonesiaDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, Lambung Mangkurat University, Banjarmasin 70123, Indonesia 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. https://pbbmi.org/newjurnal/index.php/actabioina/article/view/59alpha-tocopherolbreast cancerstenochlaena pasulatrismolecular dockingLD-50kelakai |
| spellingShingle | Dona Marisa Lisda Hayatie Siti Juliati Eko Suhartono Noer Komari Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer Acta Biochimica Indonesiana alpha-tocopherol breast cancer stenochlaena pasulatris molecular docking LD-50 kelakai |
| title | Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer |
| title_full | Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer |
| title_fullStr | Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer |
| title_full_unstemmed | Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer |
| title_short | Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer |
| title_sort | molecular docking of phytosterols in stenochlaena palustris as anti breast cancer |
| topic | alpha-tocopherol breast cancer stenochlaena pasulatris molecular docking LD-50 kelakai |
| url | https://pbbmi.org/newjurnal/index.php/actabioina/article/view/59 |
| work_keys_str_mv | AT donamarisa moleculardockingofphytosterolsinstenochlaenapalustrisasantibreastcancer AT lisdahayatie moleculardockingofphytosterolsinstenochlaenapalustrisasantibreastcancer AT sitijuliati moleculardockingofphytosterolsinstenochlaenapalustrisasantibreastcancer AT ekosuhartono moleculardockingofphytosterolsinstenochlaenapalustrisasantibreastcancer AT noerkomari moleculardockingofphytosterolsinstenochlaenapalustrisasantibreastcancer |