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All Journal VALENSI Jurnal Jamu Indonesia Indonesian Journal of Jamu
Asoka, Shadila Fira
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Medicine & Pharmacology Other

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Component Discrimination and Anti-skin-aging Potency of Emprit and Red Ginger Essential Oil: Chemometric, Molecular Docking and Molecular Dynamics Study Badrunanto, Badrunanto; Asoka, Shadila Fira; Wahyuni, Wulan Tri; Farid, Muhammad; Wahyudi, Setyanto Tri; Batubara, Irmanida
Jurnal Kimia Valensi Jurnal Kimia VALENSI Volume 9, No. 2, November 2023
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v9i2.32765

Abstract

Emprit and red ginger essential oils (EOs) are natural sources of antioxidants that have the potential to be used in cosmetics, one of which is as an anti-skin-aging. The aim of this study was to determine the component differences and anti-skin-aging potential of the two EOs. The components were determined by GC-MS, while discrimination was done by chemometric. The potential of the components as the anti-skin-aging were evaluated by molecular docking and molecular dynamics (MD) simulations. A total 66 components were identified in both EOs, where eucalyptol (17.92%) and camphene (15.12%) were the main component in emprit and red ginger, respectively. Chemometric analysis revealed two discriminant clusters highlighting their dissimilarity with germacrene D and α-zingiberene are the key markers for differentiation. The docking and MD simulations were demonstrated the four main components of emprit EO, namely α-curcumene, α-zingiberene, β-bisabolene and β-sesquiphellandrene, have the best docking scores and interact with the enzymes with a relatively stable interaction. AdmetSAR evaluation of the four components has shown good bioavailability and declared safe. This study succeeded in revealing two ginger EOs differences based on their components and demonstrated the emprit ginger EO was more promising as a natural anti-skin-aging agent for further research.
Potential of Active Compounds in Broadleaf Mahogany (Swietenia macrophylla) Seeds Against Breast Cancer Cells Based on In Silico Study Cahya, Hanifah Dwi; Nurlela, Nurlela; Tohir, Dudi; Batubara, Irmanida; Asoka, Shadila Fira; Yamauchi, Kosei
Jurnal Jamu Indonesia Vol. 9 No. 1 (2024): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v9i1.296

Abstract

Breast cancer is a leading cause of cancer-related deaths in Indonesia. However, the drugs that are commonly used for treatment can cause side effects and become resistant over time. A study was conducted to test the cytotoxic activity of broadleaf mahogany (Swietenia macrophylla) seed extract on MCF-7 breast cancer cells in vitro. The study aimed to predict active compounds in the broadleaf mahogany seeds that have the potential to act as anti-breast cancer agents using in silico analysis. Molecular docking, visualization of the interaction between the receptor and the ligands, and physicochemical analysis were used to determine the most promising compounds. The receptors used were fibroblast growth factor receptor 1 (FGFR1), vascular endothelial growth factor receptor 2 (VEGFR2), insulin-like growth factor type 1 receptor (IGF-1R), estrogen receptor (ER-α), and progesterone receptor (PR). The results showed that 12 compounds have the potential to be active as anti-breast cancer agents. Three of these compounds, 3β,6-dihydroxydihydrocarapine, stigmasterol, and 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-chroman-4-one, were predicted to have similar mechanisms of inhibition as a comparator drug based on binding site similarity values. These compounds are predicted to be taken orally and are promising for further research.
Potential of Active Compounds in Broadleaf Mahogany (Swietenia macrophylla) Seeds Against Breast Cancer Cells Based on In Silico Study Cahya, Hanifah Dwi; Nurlela, Nurlela; Tohir, Dudi; Batubara, Irmanida; Asoka, Shadila Fira; Yamauchi, Kosei
Jurnal Jamu Indonesia Vol. 9 No. 1 (2024): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v9i1.296

Abstract

Breast cancer is a leading cause of cancer-related deaths in Indonesia. However, the drugs that are commonly used for treatment can cause side effects and become resistant over time. A study was conducted to test the cytotoxic activity of broadleaf mahogany (Swietenia macrophylla) seed extract on MCF-7 breast cancer cells in vitro. The study aimed to predict active compounds in the broadleaf mahogany seeds that have the potential to act as anti-breast cancer agents using in silico analysis. Molecular docking, visualization of the interaction between the receptor and the ligands, and physicochemical analysis were used to determine the most promising compounds. The receptors used were fibroblast growth factor receptor 1 (FGFR1), vascular endothelial growth factor receptor 2 (VEGFR2), insulin-like growth factor type 1 receptor (IGF-1R), estrogen receptor (ER-α), and progesterone receptor (PR). The results showed that 12 compounds have the potential to be active as anti-breast cancer agents. Three of these compounds, 3β,6-dihydroxydihydrocarapine, stigmasterol, and 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-chroman-4-one, were predicted to have similar mechanisms of inhibition as a comparator drug based on binding site similarity values. These compounds are predicted to be taken orally and are promising for further research.
Co-Authors Badrunanto, Badrunanto Cahya, Hanifah Dwi Irmanida Batubara Muhammad Farid Nurlela Nurlela Setyanto Tri Wahyudi Tohir, Dudi Wulan Tri Wahyuni Yamauchi, Kosei