Unveiling the Anti-Cancer Potential of Onoceranoid Triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i>: An In Silico Study against Estrogen Receptor Alpha
Breast cancer is a significant global concern, with tamoxifen, the standard treatment, raising long-term safety issues due to side effects. In this study, we evaluated the potential of five onoceranoid triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i> agains...
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MDPI AG
2023-10-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/24/19/15033 |
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| author | Ari Hardianto Sarah Syifa Mardetia Wanda Destiarani Yudha Prawira Budiman Dikdik Kurnia Tri Mayanti |
| author_facet | Ari Hardianto Sarah Syifa Mardetia Wanda Destiarani Yudha Prawira Budiman Dikdik Kurnia Tri Mayanti |
| author_sort | Ari Hardianto |
| collection | DOAJ |
| description | Breast cancer is a significant global concern, with tamoxifen, the standard treatment, raising long-term safety issues due to side effects. In this study, we evaluated the potential of five onoceranoid triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i> against estrogen receptor alpha (ERα) using in silico techniques. Utilizing molecular docking, Lipinski’s rule of five, in silico ADMET, and molecular dynamics simulations, we assessed the potency of five onoceranoid triterpenes against ER<i>α</i>. Molecular docking indicated competitive binding energies for these triterpenes relative to the active form of tamoxifen (4OHT) and estradiol, an ER<i>α</i> native ligand. Three triterpenes met drug-likeness criteria with favorable ADMET profiles. Notably, <b>2</b> demonstrated superior binding affinity in molecular dynamics simulations, outperforming estradiol, closely followed by <b>3</b> and <b>4</b>. Hierarchical clustering on principal components (HCPC) and the spatial distribution of contact surface area (CSA) analyses suggest that these triterpenes, especially <b>2</b>, may act as antagonist ligands akin to 4OHT. These findings highlight the potential of onoceranoid triterpenes in treating ERα-related breast cancer. |
| first_indexed | 2024-03-10T21:42:23Z |
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| id | doaj.art-0ecf530d7b7544b3906f56e5a873ecc4 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T21:42:23Z |
| publishDate | 2023-10-01 |
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| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-0ecf530d7b7544b3906f56e5a873ecc42023-11-19T14:34:10ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-10-0124191503310.3390/ijms241915033Unveiling the Anti-Cancer Potential of Onoceranoid Triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i>: An In Silico Study against Estrogen Receptor AlphaAri Hardianto0Sarah Syifa Mardetia1Wanda Destiarani2Yudha Prawira Budiman3Dikdik Kurnia4Tri Mayanti5Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, West Java, IndonesiaDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, West Java, IndonesiaResearch Center for Molecular Biotechnology and Bioinformatics, Universitas Padjadjaran, Bandung 45363, West Java, IndonesiaDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, West Java, IndonesiaDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, West Java, IndonesiaDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, West Java, IndonesiaBreast cancer is a significant global concern, with tamoxifen, the standard treatment, raising long-term safety issues due to side effects. In this study, we evaluated the potential of five onoceranoid triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i> against estrogen receptor alpha (ERα) using in silico techniques. Utilizing molecular docking, Lipinski’s rule of five, in silico ADMET, and molecular dynamics simulations, we assessed the potency of five onoceranoid triterpenes against ER<i>α</i>. Molecular docking indicated competitive binding energies for these triterpenes relative to the active form of tamoxifen (4OHT) and estradiol, an ER<i>α</i> native ligand. Three triterpenes met drug-likeness criteria with favorable ADMET profiles. Notably, <b>2</b> demonstrated superior binding affinity in molecular dynamics simulations, outperforming estradiol, closely followed by <b>3</b> and <b>4</b>. Hierarchical clustering on principal components (HCPC) and the spatial distribution of contact surface area (CSA) analyses suggest that these triterpenes, especially <b>2</b>, may act as antagonist ligands akin to 4OHT. These findings highlight the potential of onoceranoid triterpenes in treating ERα-related breast cancer.https://www.mdpi.com/1422-0067/24/19/15033estrogen receptor alphain silico ADMET<i>Lansium domesticum</i> Corr. cv. <i>kokosan</i>molecular dockingmolecular dynamics simulationonoceranoid triterpenes |
| spellingShingle | Ari Hardianto Sarah Syifa Mardetia Wanda Destiarani Yudha Prawira Budiman Dikdik Kurnia Tri Mayanti Unveiling the Anti-Cancer Potential of Onoceranoid Triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i>: An In Silico Study against Estrogen Receptor Alpha International Journal of Molecular Sciences estrogen receptor alpha in silico ADMET <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i> molecular docking molecular dynamics simulation onoceranoid triterpenes |
| title | Unveiling the Anti-Cancer Potential of Onoceranoid Triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i>: An In Silico Study against Estrogen Receptor Alpha |
| title_full | Unveiling the Anti-Cancer Potential of Onoceranoid Triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i>: An In Silico Study against Estrogen Receptor Alpha |
| title_fullStr | Unveiling the Anti-Cancer Potential of Onoceranoid Triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i>: An In Silico Study against Estrogen Receptor Alpha |
| title_full_unstemmed | Unveiling the Anti-Cancer Potential of Onoceranoid Triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i>: An In Silico Study against Estrogen Receptor Alpha |
| title_short | Unveiling the Anti-Cancer Potential of Onoceranoid Triterpenes from <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i>: An In Silico Study against Estrogen Receptor Alpha |
| title_sort | unveiling the anti cancer potential of onoceranoid triterpenes from i lansium domesticum i corr cv i kokosan i an in silico study against estrogen receptor alpha |
| topic | estrogen receptor alpha in silico ADMET <i>Lansium domesticum</i> Corr. cv. <i>kokosan</i> molecular docking molecular dynamics simulation onoceranoid triterpenes |
| url | https://www.mdpi.com/1422-0067/24/19/15033 |
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