Ginsenosides as Potential Natural Ligands of SLC3A2: Computational Insights in Cancer
<i>Panax ginseng</i> has been used as a traditional Oriental medicinal herb. This research investigates the potential of ginsenosides, bioactive phyto compounds derived from <i>ginseng</i>, as ligands of the solute carrier (SLC) family, including SLC3A2, SLC7A6, SLC7A11, SLC7...
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MDPI AG
2025-06-01
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| description | <i>Panax ginseng</i> has been used as a traditional Oriental medicinal herb. This research investigates the potential of ginsenosides, bioactive phyto compounds derived from <i>ginseng</i>, as ligands of the solute carrier (SLC) family, including SLC3A2, SLC7A6, SLC7A11, SLC7A5, SLC7A8, SLC43A1, LCN2, SLC7A9, SLC7A7, and SLC7A10 proteins—which are overexpressed in various cancers and linked to metastasis. Using molecular docking (MD), ginsenosides (Km, Ro, compound K (CK), Rk1, and Ra1) with high binding affinities to SLC3A2 were identified, exhibiting binding energies of −9.3, −9.1, −8.7, −8.0, and −7.7 kcal/mol, respectively. Further molecular dynamics simulations (MDSs) conducted using GROMACS revealed improved stability, flexibility, and dynamic behavior of the selected ginsenosides, predicting their potential as natural ligands to bind with SLC3A2. Though this computational prediction underscores these ginsenosides as promising candidates as natural ligands to bind and interact with SLC family proteins during anti-cancer therapies, further in vitro and in vivo studies are needed to validate these interactions and anti-cancer effects. |
| format | Article |
| id | doaj-art-067a65e779d24413aa8eaef00a9ce7b9 |
| institution | OA Journals |
| issn | 2075-1729 |
| language | English |
| publishDate | 2025-06-01 |
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| series | Life |
| spelling | doaj-art-067a65e779d24413aa8eaef00a9ce7b92025-08-20T02:21:07ZengMDPI AGLife2075-17292025-06-0115690710.3390/life15060907Ginsenosides as Potential Natural Ligands of SLC3A2: Computational Insights in CancerJing Lu0Division of General Education, Seokyeong University, Seoul 02173, Republic of Korea<i>Panax ginseng</i> has been used as a traditional Oriental medicinal herb. This research investigates the potential of ginsenosides, bioactive phyto compounds derived from <i>ginseng</i>, as ligands of the solute carrier (SLC) family, including SLC3A2, SLC7A6, SLC7A11, SLC7A5, SLC7A8, SLC43A1, LCN2, SLC7A9, SLC7A7, and SLC7A10 proteins—which are overexpressed in various cancers and linked to metastasis. Using molecular docking (MD), ginsenosides (Km, Ro, compound K (CK), Rk1, and Ra1) with high binding affinities to SLC3A2 were identified, exhibiting binding energies of −9.3, −9.1, −8.7, −8.0, and −7.7 kcal/mol, respectively. Further molecular dynamics simulations (MDSs) conducted using GROMACS revealed improved stability, flexibility, and dynamic behavior of the selected ginsenosides, predicting their potential as natural ligands to bind with SLC3A2. Though this computational prediction underscores these ginsenosides as promising candidates as natural ligands to bind and interact with SLC family proteins during anti-cancer therapies, further in vitro and in vivo studies are needed to validate these interactions and anti-cancer effects.https://www.mdpi.com/2075-1729/15/6/907ginsenosidesSLC familySLC3A2anti-cancermolecular dynamics simulation |
| spellingShingle | Jing Lu Ginsenosides as Potential Natural Ligands of SLC3A2: Computational Insights in Cancer Life ginsenosides SLC family SLC3A2 anti-cancer molecular dynamics simulation |
| title | Ginsenosides as Potential Natural Ligands of SLC3A2: Computational Insights in Cancer |
| title_full | Ginsenosides as Potential Natural Ligands of SLC3A2: Computational Insights in Cancer |
| title_fullStr | Ginsenosides as Potential Natural Ligands of SLC3A2: Computational Insights in Cancer |
| title_full_unstemmed | Ginsenosides as Potential Natural Ligands of SLC3A2: Computational Insights in Cancer |
| title_short | Ginsenosides as Potential Natural Ligands of SLC3A2: Computational Insights in Cancer |
| title_sort | ginsenosides as potential natural ligands of slc3a2 computational insights in cancer |
| topic | ginsenosides SLC family SLC3A2 anti-cancer molecular dynamics simulation |
| url | https://www.mdpi.com/2075-1729/15/6/907 |
| work_keys_str_mv | AT jinglu ginsenosidesaspotentialnaturalligandsofslc3a2computationalinsightsincancer |