Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation

Abstract

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.