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Purpose <p>In Indian women, breast cancer is the most common among all cancers, the leading cause of death. Triple-negative breast cancer (TNBC) is aggressive among breast cancers and presents considerable treatment challenges due to its aggressive nature and resistance to conventional therapies. In this current study, we investigated the anticancer properties of <i>Dimocarpus longan</i> fruit extract against TNBC cell lines, specifically MDA-MB-231, employing both in-vitro and in-silico methodologies.</p> Methods <p>The cytotoxicity of the fruit extract in TNBC cells was assessed using an <i>in-vitro</i> MTT assay. <i>In-silico</i> molecular docking studies were performed to predict binding affinity and interaction of phytochemicals with the AKT1 protein target. <i>In-silico</i> cytotoxicity was assessed using the CLC-Pred platform.</p> Results <p>The extract exhibited dose-dependent cytotoxicity, with an IC₅₀ value of 33.20&#xa0;µg/mL, inducing cell death as evidenced by notable morphological changes. We further analysed the drug-likeness and pharmacokinetic profiles of 17 phytochemicals, with most compounds meeting Lipinski’s Rule of Five and exhibiting moderate oral bioavailability and low predicted toxicity. Molecular docking studies revealed that 2,6-dimethyl-2,4,6-octatriene exhibited the strongest binding affinity to AKT1 (− 6.2&#xa0;kcal/mol), comparable to that of the standard anticancer drug carboplatin. <i>In-silico </i><i>cytotoxicity</i> assessment using the CLC-Pred platform supported these findings, predicting significant antiproliferative activity of 2,6-dimethyl-2,4,6-octatriene against TNBC cell lines.</p> Conclusion <p>Overall, <i>D. longan</i> fruit extract and its phytochemicals exhibit potent cytotoxic effects against MDA-MB-231 cells and present promising candidates for further development in TNBC therapy.</p>

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MDA-MB-231 Breast Cancer Cells Response to Dimocarpus longan Fruit Extract: An In Vitro and In Silico Investigation

  • 期刊论文

  • 发表日期：

    2026年4月9日

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  • Santhoshi Kavya Shankar,
  • Gayathri Rengasamy,
  • Kavitha Sankaran,
  • Vishnu Priya Veeraraghavan,
  • Arul Prakash Francis

摘要

Purpose

In Indian women, breast cancer is the most common among all cancers, the leading cause of death. Triple-negative breast cancer (TNBC) is aggressive among breast cancers and presents considerable treatment challenges due to its aggressive nature and resistance to conventional therapies. In this current study, we investigated the anticancer properties of Dimocarpus longan fruit extract against TNBC cell lines, specifically MDA-MB-231, employing both in-vitro and in-silico methodologies.

Methods

The cytotoxicity of the fruit extract in TNBC cells was assessed using an in-vitro MTT assay. In-silico molecular docking studies were performed to predict binding affinity and interaction of phytochemicals with the AKT1 protein target. In-silico cytotoxicity was assessed using the CLC-Pred platform.

Results

The extract exhibited dose-dependent cytotoxicity, with an IC₅₀ value of 33.20 µg/mL, inducing cell death as evidenced by notable morphological changes. We further analysed the drug-likeness and pharmacokinetic profiles of 17 phytochemicals, with most compounds meeting Lipinski’s Rule of Five and exhibiting moderate oral bioavailability and low predicted toxicity. Molecular docking studies revealed that 2,6-dimethyl-2,4,6-octatriene exhibited the strongest binding affinity to AKT1 (− 6.2 kcal/mol), comparable to that of the standard anticancer drug carboplatin. In-silico cytotoxicity assessment using the CLC-Pred platform supported these findings, predicting significant antiproliferative activity of 2,6-dimethyl-2,4,6-octatriene against TNBC cell lines.

Conclusion

Overall, D. longan fruit extract and its phytochemicals exhibit potent cytotoxic effects against MDA-MB-231 cells and present promising candidates for further development in TNBC therapy.