1. Integrated in silico and in vitro evaluation of five anticancer peptides identified from Salvia hispanica.
- Author
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Quintal Bojórquez, Nidia del Carmen, Vidal-Limon, Abraham, Antunes Ricardo, Marilena, and Segura Campos, Maira Rubi
- Subjects
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ADJUVANT treatment of cancer , *BIOMOLECULES , *MOLECULAR dynamics , *CANCER cells , *CYTOTOXINS , *BREAST , *LUNGS - Abstract
According to the World Health Organization, cancer is a leading cause of death worldwide. Several bioactive molecules, such as peptides, have been developed to adjuvate in cancer therapy. Previous evidence showed that the peptides KLKKNL, MLKSKR, KKYRVF, FRTKKK, and SVVAKAPVGKR, identified from a protein fraction of S. hispanica seeds, may serve as adjuvant therapy based on their physicochemical properties. Thus, this work aimed to evaluate the cytotoxic effect of these peptides on cancer cells through in silico and in vitro assays. Molecular dynamics simulations were performed to determine the interaction of the peptides with a cancer cell membrane model. Additionally, cell viability assays were performed to assess the effect of the peptides on MCF-7, Caco2, HepG2, DU145, HeLa, and hFB cell lines, and on erythrocytes. Both in silico and in vitro evaluations reported that KLKKNL, MLKSKR, KKYRVF, FRTKKK, and SVVAKAPVGKR interacted with the cancer cell membrane, significantly decreasing their viability. Molecular dynamics of KKYRVF exhibited a stable interaction with the cancer cell membrane model (-3.2 Kcal·mol-1), and experimentally showed selective cytotoxicity on the cancer cell lines. These findings support the continuous assessment of these peptides as adjuvants in cancer treatment for their potential as ingredients in functional foods or nutraceuticals. [Display omitted] • Lung, colorectum, liver and breast cancers are the top types of cancer to cause death. • In silico and in vitro assays successfully predict the anticancer activity of peptides. • KLKKNKL, MLKSKR, KKYRVF, FRTKKK, and SVVAKAPVGKR report anticancer properties. • The five peptides reported interaction with the cancer cell membrane in silico. • The predictions were validated since the peptides decreased the cancer cells' viability. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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