| Autor: |
Quintal Bojórquez NDC; Facultad de Ingeniería Química, Universidad Autónoma de Yucatán, Mérida, Mexico., Morales Mendoza LF; Facultad de Ingeniería Química, Universidad Autónoma de Yucatán, Mérida, Mexico., Hidalgo-Figueroa S; CONAHCYT, Instituto Potosino de Investigación Científica y Tecnológica, San Luis Potosí, Mexico., Hernández Álvarez AJ; School of Food Science & Nutrition, University of Leeds, Leeds, UK., Segura Campos MR; Facultad de Ingeniería Química, Universidad Autónoma de Yucatán, Mérida, Mexico. |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Aug; Vol. 42 (12), pp. 6119-6135. Date of Electronic Publication: 2023 Jul 15. |
| DOI: |
10.1080/07391102.2023.2232045 |
| Abstrakt: |
Cancer is one of the leading causes of death worldwide. Conventional cancer therapies are not selective to cancer cells resulting in serious side effects on patients. Thus, the need for complementary treatments that improve the patient's response to cancer therapy is highly important. To predict and evaluate the physicochemical characteristics and potential anticancer activity of the peptides identified from S. hispanica protein fraction <1 kDa through the use of in silico tools. Peptides derived from Salvia hispanica 's protein fraction <1 kDa were identified and analyzed for the prediction of their physicochemical properties. The characterized peptide sequences were then submitted to a multi-criteria decision analysis to identify the peptides that possess the characteristics to potentially exert anticancer activity. Through molecular docking analysis, the potential anticancer activity of the Potentially Anticancer Peptide (PAP)-1, PAP-2, PAP-3, PAP-4, and PAP-5 was estimated by their binding interactions with cancer and apoptosis-related molecules. All five evaluated PAPs exhibited strong binding interactions (< -100 kcal/mol). However, PAP-3 showed the lowest binding free energies with several of the targets. Thus, PAP-3 shows potential to be used as a nutraceutical or ingredient for functional foods that adjuvate in cancer treatment. Conclusions: Through the molecular docking studies, the binding of the PAPs to target molecules of interest for cancer treatment was successfully simulated, from which PAP-3 exhibited the lowest binding free energies. Further in vitro and in vivo studies are required to validate the predictions obtained by the in silico analysis.Communicated by Ramaswamy H. Sarma. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
|
