Phytochemical characterization and bioinformatics guided evaluation of antioxidant and cytotoxic effects of Psoralea bituminosa
Abstract Psoralea bituminosa L. (Fabaceae) is a medicinal plant traditionally used for its antimicrobial, antihyperglycemic, and antioxidant effects. This study investigated its anticancer and antioxidant potential using aqueous and methanol extracts. The methanol extract exhibited higher total phen...
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Nature Portfolio
2025-05-01
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| author | Nour H. Aboalhaija Rima Hajjo Fatma Afifi Heba Syaj Rana Abu-Dahab |
| author_facet | Nour H. Aboalhaija Rima Hajjo Fatma Afifi Heba Syaj Rana Abu-Dahab |
| author_sort | Nour H. Aboalhaija |
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| description | Abstract Psoralea bituminosa L. (Fabaceae) is a medicinal plant traditionally used for its antimicrobial, antihyperglycemic, and antioxidant effects. This study investigated its anticancer and antioxidant potential using aqueous and methanol extracts. The methanol extract exhibited higher total phenol (81.57 mg/g) and total flavonoid (39.06 mg/g) contents compared to the aqueous extract. Antioxidant activity, assessed via the DPPH assay, showed moderate potency (IC₅₀: 330.77 µg/mL for aqueous- and 348.27 µg/mL for methanol extracts). Notably, the methanol extract demonstrated significant cytotoxicity against multiple cancer cell lines (IC₅₀: 27.73–53.90 µg/mL) particularly against A549, MDA-MB231, and PC3. Liquid chromatography-mass spectrometry (LC-MS) profiling revealed abundant flavonoids and isoflavones such as daidzein, biochanin A, and 7,3’-dimethoxy-5,6,4’ trihydroxyisoflavone in the methanol extract, correlating with its anticancer effects. In contrast, glycosylated flavonoids in the aqueous extract aligned with antioxidant activity. Cheminformatics clustering supported these findings, identifying distinct structural groups with differing drug-likeness scores. Bioinformatics analysis further identified transcriptomic signatures enriched in oxidative phosphorylation and key cancer-related pathways (e.g., TP53, PI3K, NRF2, and MYC), offering mechanistic insight. This integrative approach combining LC-MS, cheminformatics, and bioinformatics provides a cost-effective framework for decoding phytochemical bioactivity and guiding natural product-based drug discovery. |
| format | Article |
| id | doaj-art-e34fdf4296574eeb81451fa26484a184 |
| institution | DOAJ |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-e34fdf4296574eeb81451fa26484a1842025-08-20T03:16:32ZengNature PortfolioScientific Reports2045-23222025-05-0115111210.1038/s41598-025-04195-xPhytochemical characterization and bioinformatics guided evaluation of antioxidant and cytotoxic effects of Psoralea bituminosaNour H. Aboalhaija0Rima Hajjo1Fatma Afifi2Heba Syaj3Rana Abu-Dahab4Department of Pharmaceutical Sciences, Faculty of Pharmacy, Al-Zaytoonah University of JordanDepartment of Pharmaceutical Sciences, Faculty of Pharmacy, Al-Zaytoonah University of JordanDepartment of Pharmaceutical Sciences, School of Pharmacy, The University of JordanDepartment of Pharmaceutical Sciences, Faculty of Pharmacy, Al-Zaytoonah University of JordanDepartment of Pharmaceutics and Pharmaceutical Technology, School of Pharmacy, The University of JordanAbstract Psoralea bituminosa L. (Fabaceae) is a medicinal plant traditionally used for its antimicrobial, antihyperglycemic, and antioxidant effects. This study investigated its anticancer and antioxidant potential using aqueous and methanol extracts. The methanol extract exhibited higher total phenol (81.57 mg/g) and total flavonoid (39.06 mg/g) contents compared to the aqueous extract. Antioxidant activity, assessed via the DPPH assay, showed moderate potency (IC₅₀: 330.77 µg/mL for aqueous- and 348.27 µg/mL for methanol extracts). Notably, the methanol extract demonstrated significant cytotoxicity against multiple cancer cell lines (IC₅₀: 27.73–53.90 µg/mL) particularly against A549, MDA-MB231, and PC3. Liquid chromatography-mass spectrometry (LC-MS) profiling revealed abundant flavonoids and isoflavones such as daidzein, biochanin A, and 7,3’-dimethoxy-5,6,4’ trihydroxyisoflavone in the methanol extract, correlating with its anticancer effects. In contrast, glycosylated flavonoids in the aqueous extract aligned with antioxidant activity. Cheminformatics clustering supported these findings, identifying distinct structural groups with differing drug-likeness scores. Bioinformatics analysis further identified transcriptomic signatures enriched in oxidative phosphorylation and key cancer-related pathways (e.g., TP53, PI3K, NRF2, and MYC), offering mechanistic insight. This integrative approach combining LC-MS, cheminformatics, and bioinformatics provides a cost-effective framework for decoding phytochemical bioactivity and guiding natural product-based drug discovery.https://doi.org/10.1038/s41598-025-04195-xPsoralea bituminosaCytotoxicityLC-MSChemo-profilingChem-bioinformatics. |
| spellingShingle | Nour H. Aboalhaija Rima Hajjo Fatma Afifi Heba Syaj Rana Abu-Dahab Phytochemical characterization and bioinformatics guided evaluation of antioxidant and cytotoxic effects of Psoralea bituminosa Scientific Reports Psoralea bituminosa Cytotoxicity LC-MS Chemo-profiling Chem-bioinformatics. |
| title | Phytochemical characterization and bioinformatics guided evaluation of antioxidant and cytotoxic effects of Psoralea bituminosa |
| title_full | Phytochemical characterization and bioinformatics guided evaluation of antioxidant and cytotoxic effects of Psoralea bituminosa |
| title_fullStr | Phytochemical characterization and bioinformatics guided evaluation of antioxidant and cytotoxic effects of Psoralea bituminosa |
| title_full_unstemmed | Phytochemical characterization and bioinformatics guided evaluation of antioxidant and cytotoxic effects of Psoralea bituminosa |
| title_short | Phytochemical characterization and bioinformatics guided evaluation of antioxidant and cytotoxic effects of Psoralea bituminosa |
| title_sort | phytochemical characterization and bioinformatics guided evaluation of antioxidant and cytotoxic effects of psoralea bituminosa |
| topic | Psoralea bituminosa Cytotoxicity LC-MS Chemo-profiling Chem-bioinformatics. |
| url | https://doi.org/10.1038/s41598-025-04195-x |
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