Nectarine (Prunus persica var. nucipersica), due to its high phenolic content and antioxidant properties, holds significance for human health. The aim of this study was to evaluate the in vitro anticancer and antioxidant effects of the extracts obtained from the fruit and kernel of "Bayramiç Beyazı" nectarine, a geographically indicated fruit grown in Bayramiç district of Çanakkale. The anticancer effects of the methanol and aqueous ethanol extracts were evaluated on breast and colon cancer cell lines. Apoptotic fragmentation and mitochondrial membrane potential of fruit and kernel extracts were examined under fluorescence microscopy. Antioxidant activity and phenolic content were determined using DPPH, ABTS, and Folin-Ciocalteu (F-C) methods, respectively. Kernel extract has the highest antioxidant activity (DPPH IC50= 0.15 ± 0.001 mg/mL). The fruit methanol, aqueous ethanol, and kernel aqueous ethanol extracts significantly reduced the fluorescent intensity of the cells. A combination study was conducted between the extracts and doxorubicin. Molecular docking and molecular dynamics (MD) simulation studies of some of the identified components were performed using the Glide/SP and Desmond against a drug target PRK1. The highest binding affinity with quercetin for targeting PRK1 was calculated as -8.789 kcal/mol. The average RMSD values were calculated between 3.43 ± 0.31 and 2.22 ± 0.30 Å throughout 500 ns MD simulations. A protein-protein interaction network analysis was performed for PRK1 using a systems biology approach to identify the highest scoring predicted proteins such as RHOA, MAP2K3, and MEFV. The investigation of the in vitro anticancer effects of “Bayramiç Beyazı” extracts and combined in silico analyses were carried out for the first time, and the outcomes of this study have promising potential for future studies.
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