Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation
Abstract Background As an external organ, the skin protects the whole body against hazardous external influences. Ultraviolet (UV) radiation is one of these influences which in high amount can cause DNA damage, and even skin cancer. Hence, it is important to promote skin protection with commercially...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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SpringerOpen
2023-10-01
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| Series: | Future Journal of Pharmaceutical Sciences |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s43094-023-00538-5 |
| _version_ | 1797453602552283136 |
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| author | Yasmin A. Elkhawas Menna A. Ewida Heba A. Ewida Mariam Gonaid Noha Khalil |
| author_facet | Yasmin A. Elkhawas Menna A. Ewida Heba A. Ewida Mariam Gonaid Noha Khalil |
| author_sort | Yasmin A. Elkhawas |
| collection | DOAJ |
| description | Abstract Background As an external organ, the skin protects the whole body against hazardous external influences. Ultraviolet (UV) radiation is one of these influences which in high amount can cause DNA damage, and even skin cancer. Hence, it is important to promote skin protection with commercially available remedies, and with a healthy diet. Certain vegetables when applied topically or consumed orally may help minimize the effect of UV radiation. The study's goal is to isolate lycopene from tomatoes and evaluate its influence on cell cycle and viability in melanoma cell lines. The cell cycle was examined using flow cytometry, and apoptotic cells were identified using annexin/propidium iodide (PI) markers. Moreover, a molecular modeling and molecular dynamics (MD) simulation were performed to evaluate the stability and dynamics behavior of the compound. Results The obtained results revealed that lycopene caused apoptosis and stopped the cell cycle in human skin carcinoma MDA-MB-435 cells with an IC50 value of 12.14 ± 3.37 uM. It demonstrated a noteworthy ability to inhibit cell growth and improve apoptosis. The effect was dose dependent leading to suppression of cell cycle progression in the G2/M phase. In silico molecular docking investigation confirmed these findings, where the tested compound showed hydrophobic binding with key amino acids. ADME/TOPKAT study along with the Swiss ADME online tool revealed that lycopene exhibits good drug-like properties. Conclusion According to our results, lycopene may be effective in treating human skin carcinoma. |
| first_indexed | 2024-03-09T15:25:11Z |
| format | Article |
| id | doaj.art-427da07fde2a47b887ad12eb62904ee9 |
| institution | Directory Open Access Journal |
| issn | 2314-7253 |
| language | English |
| last_indexed | 2024-03-09T15:25:11Z |
| publishDate | 2023-10-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Future Journal of Pharmaceutical Sciences |
| spelling | doaj.art-427da07fde2a47b887ad12eb62904ee92023-11-26T12:33:43ZengSpringerOpenFuture Journal of Pharmaceutical Sciences2314-72532023-10-019111210.1186/s43094-023-00538-5Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigationYasmin A. Elkhawas0Menna A. Ewida1Heba A. Ewida2Mariam Gonaid3Noha Khalil4Department of Pharmacognosy and Medicinal Plants, Faculty of Pharmacy, Future University in EgyptDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Future University in EgyptDepartment of Pharmacology and Biochemistry, Faculty of Pharmacy, Future University in EgyptDepartment of Pharmacognosy, Faculty of Pharmacy, Cairo UniversityDepartment of Pharmacognosy and Medicinal Plants, Faculty of Pharmacy, Future University in EgyptAbstract Background As an external organ, the skin protects the whole body against hazardous external influences. Ultraviolet (UV) radiation is one of these influences which in high amount can cause DNA damage, and even skin cancer. Hence, it is important to promote skin protection with commercially available remedies, and with a healthy diet. Certain vegetables when applied topically or consumed orally may help minimize the effect of UV radiation. The study's goal is to isolate lycopene from tomatoes and evaluate its influence on cell cycle and viability in melanoma cell lines. The cell cycle was examined using flow cytometry, and apoptotic cells were identified using annexin/propidium iodide (PI) markers. Moreover, a molecular modeling and molecular dynamics (MD) simulation were performed to evaluate the stability and dynamics behavior of the compound. Results The obtained results revealed that lycopene caused apoptosis and stopped the cell cycle in human skin carcinoma MDA-MB-435 cells with an IC50 value of 12.14 ± 3.37 uM. It demonstrated a noteworthy ability to inhibit cell growth and improve apoptosis. The effect was dose dependent leading to suppression of cell cycle progression in the G2/M phase. In silico molecular docking investigation confirmed these findings, where the tested compound showed hydrophobic binding with key amino acids. ADME/TOPKAT study along with the Swiss ADME online tool revealed that lycopene exhibits good drug-like properties. Conclusion According to our results, lycopene may be effective in treating human skin carcinoma.https://doi.org/10.1186/s43094-023-00538-5Cell cycleMDA-MB-435MelanomaMolecular dockingMolecular dynamicADME |
| spellingShingle | Yasmin A. Elkhawas Menna A. Ewida Heba A. Ewida Mariam Gonaid Noha Khalil Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation Future Journal of Pharmaceutical Sciences Cell cycle MDA-MB-435 Melanoma Molecular docking Molecular dynamic ADME |
| title | Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation |
| title_full | Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation |
| title_fullStr | Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation |
| title_full_unstemmed | Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation |
| title_short | Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation |
| title_sort | antiproliferative and apoptotic activities of tomato bioactive metabolite on mda mb 435 cell line in silico molecular modeling and molecular dynamics investigation |
| topic | Cell cycle MDA-MB-435 Melanoma Molecular docking Molecular dynamic ADME |
| url | https://doi.org/10.1186/s43094-023-00538-5 |
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