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...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-10-01
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| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1422-0067/24/19/15033 |
| Summary: | 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. |
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| ISSN: | 1661-6596 1422-0067 |