Investigating the Anticancer Activity and Characterization of Bioactive Constituents of <i>Moricandia sinaica (Boiss.) Boiss</i> through In Vitro and In Silico Approaches in Triple-Negative Breast Cancer Cell Line
Resistance to chemotherapy and recurrence are major hurdles to treating hormone receptor-negative breast cancer. The crude extract and natural products obtained from medicinal plants are believed to be multitargeted and possess less toxicity as compared to synthetic compounds. The aerial parts and r...
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MDPI AG
2021-01-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/11/3/1244 |
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| author | Muhammad Farooq Khan Fahd A. Nasr Almohannad A. Baabbad Ali S. Alqahtani Mohammad A. M. Wadaan |
| author_facet | Muhammad Farooq Khan Fahd A. Nasr Almohannad A. Baabbad Ali S. Alqahtani Mohammad A. M. Wadaan |
| author_sort | Muhammad Farooq Khan |
| collection | DOAJ |
| description | Resistance to chemotherapy and recurrence are major hurdles to treating hormone receptor-negative breast cancer. The crude extract and natural products obtained from medicinal plants are believed to be multitargeted and possess less toxicity as compared to synthetic compounds. The aerial parts and roots of <i>Moricandia sinaica (Boiss.) Boiss</i> were used to prepare the crude extracts in solvents of different polarities. Human breast cancer cell lines (MCF7 and MDA-MB-231), liver carcinoma (HepG2), and nontumorigenic cells of human origin (human umbilical vein endothelial cells (HUVEC)) were treated with a serial dilution of crude extracts obtained from the aerial and roots of <i>Moricandia sinaica (Boiss.) Boiss</i>. The methanol extract of the shoots exhibited a higher level of cytotoxicity against MDA-MB-231 cells than against any other cancer and nontumorigenic cells lines. Six new compounds were identified by gas chromatography–mass spectrophotometry analysis in the shoots extract of <i>Moricandia sinaica (Boiss.) Boiss</i>, and 2-Tridecen-1-ol was one of the major compounds that represent more than 35% of the extract. M-phase inducer phosphases 1 and 2 (CDC 25A and B) were identified as the specific protein target for 2-Tridecen-1-ol by the Swiss protein target prediction tool. In silico molecular docking showed the binding of 2-Tridecen-1-ol with CDC 25 B with a higher binding energy as compared to CDC 25A. The possible molecular mechanism of anticancer activity of <i>Moricandia sinaica (Boiss.) Boiss</i> in MDA-MB-231 breast cancer is through inhibition of M-phase inducer phosphatases 1 and 2 via 2-Tridecen-1-ol. Further investigations in breast cancer models are needed to explore the therapeutic potential of <i>Moricandia sinaica (Boiss.) Boiss</i> and 2-Tridecen-1-ol as an efficient remedy with a possibly less toxic approach to treat triple-negative breast cancer. |
| first_indexed | 2024-03-09T03:19:56Z |
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| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-09T03:19:56Z |
| publishDate | 2021-01-01 |
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| spelling | doaj.art-f6221ec72c9745cf9f444e9ea42431bb2023-12-03T15:13:37ZengMDPI AGApplied Sciences2076-34172021-01-01113124410.3390/app11031244Investigating the Anticancer Activity and Characterization of Bioactive Constituents of <i>Moricandia sinaica (Boiss.) Boiss</i> through In Vitro and In Silico Approaches in Triple-Negative Breast Cancer Cell LineMuhammad Farooq Khan0Fahd A. Nasr1Almohannad A. Baabbad2Ali S. Alqahtani3Mohammad A. M. Wadaan4Bio-Products Research Chair, Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaMedicinal, Aromatic and Poisonous Plants Research Center, College of Pharmacy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaBio-Products Research Chair, Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaMedicinal, Aromatic and Poisonous Plants Research Center, College of Pharmacy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaBio-Products Research Chair, Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaResistance to chemotherapy and recurrence are major hurdles to treating hormone receptor-negative breast cancer. The crude extract and natural products obtained from medicinal plants are believed to be multitargeted and possess less toxicity as compared to synthetic compounds. The aerial parts and roots of <i>Moricandia sinaica (Boiss.) Boiss</i> were used to prepare the crude extracts in solvents of different polarities. Human breast cancer cell lines (MCF7 and MDA-MB-231), liver carcinoma (HepG2), and nontumorigenic cells of human origin (human umbilical vein endothelial cells (HUVEC)) were treated with a serial dilution of crude extracts obtained from the aerial and roots of <i>Moricandia sinaica (Boiss.) Boiss</i>. The methanol extract of the shoots exhibited a higher level of cytotoxicity against MDA-MB-231 cells than against any other cancer and nontumorigenic cells lines. Six new compounds were identified by gas chromatography–mass spectrophotometry analysis in the shoots extract of <i>Moricandia sinaica (Boiss.) Boiss</i>, and 2-Tridecen-1-ol was one of the major compounds that represent more than 35% of the extract. M-phase inducer phosphases 1 and 2 (CDC 25A and B) were identified as the specific protein target for 2-Tridecen-1-ol by the Swiss protein target prediction tool. In silico molecular docking showed the binding of 2-Tridecen-1-ol with CDC 25 B with a higher binding energy as compared to CDC 25A. The possible molecular mechanism of anticancer activity of <i>Moricandia sinaica (Boiss.) Boiss</i> in MDA-MB-231 breast cancer is through inhibition of M-phase inducer phosphatases 1 and 2 via 2-Tridecen-1-ol. Further investigations in breast cancer models are needed to explore the therapeutic potential of <i>Moricandia sinaica (Boiss.) Boiss</i> and 2-Tridecen-1-ol as an efficient remedy with a possibly less toxic approach to treat triple-negative breast cancer.https://www.mdpi.com/2076-3417/11/3/1244<i>Moricandia sinaica (Boiss.) Boiss</i>triple negative breast cancerMDA-MB-231natural product |
| spellingShingle | Muhammad Farooq Khan Fahd A. Nasr Almohannad A. Baabbad Ali S. Alqahtani Mohammad A. M. Wadaan Investigating the Anticancer Activity and Characterization of Bioactive Constituents of <i>Moricandia sinaica (Boiss.) Boiss</i> through In Vitro and In Silico Approaches in Triple-Negative Breast Cancer Cell Line Applied Sciences <i>Moricandia sinaica (Boiss.) Boiss</i> triple negative breast cancer MDA-MB-231 natural product |
| title | Investigating the Anticancer Activity and Characterization of Bioactive Constituents of <i>Moricandia sinaica (Boiss.) Boiss</i> through In Vitro and In Silico Approaches in Triple-Negative Breast Cancer Cell Line |
| title_full | Investigating the Anticancer Activity and Characterization of Bioactive Constituents of <i>Moricandia sinaica (Boiss.) Boiss</i> through In Vitro and In Silico Approaches in Triple-Negative Breast Cancer Cell Line |
| title_fullStr | Investigating the Anticancer Activity and Characterization of Bioactive Constituents of <i>Moricandia sinaica (Boiss.) Boiss</i> through In Vitro and In Silico Approaches in Triple-Negative Breast Cancer Cell Line |
| title_full_unstemmed | Investigating the Anticancer Activity and Characterization of Bioactive Constituents of <i>Moricandia sinaica (Boiss.) Boiss</i> through In Vitro and In Silico Approaches in Triple-Negative Breast Cancer Cell Line |
| title_short | Investigating the Anticancer Activity and Characterization of Bioactive Constituents of <i>Moricandia sinaica (Boiss.) Boiss</i> through In Vitro and In Silico Approaches in Triple-Negative Breast Cancer Cell Line |
| title_sort | investigating the anticancer activity and characterization of bioactive constituents of i moricandia sinaica boiss boiss i through in vitro and in silico approaches in triple negative breast cancer cell line |
| topic | <i>Moricandia sinaica (Boiss.) Boiss</i> triple negative breast cancer MDA-MB-231 natural product |
| url | https://www.mdpi.com/2076-3417/11/3/1244 |
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