Investigations on bioactive compounds of Punica granatum and Beta vulgaris for breast cancer treatment: Network pharmacology predictions, molecular docking, and in-vitro experimental verification of radiation-sensitizing effects
Nishasri Sukumaran , C.S. Sureka , P. Gurusaravanan , V. Thirunavukkarasu , R. Alagupandi , T. Priyadharshini
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引用次数: 0
Abstract
Breast cancer represents a significant worldwide health concern for women. Anthocyanin-rich Punica grantum and Beta vulgaris extracts have shown promising anticancer effects. The network pharmacology predictions are used to recognize the bioactive compounds screening of anthocyanins, along with their molecular pathways and targets implicated in breast cancer. The present work includes molecular docking results, the discovery of three potent compounds that can bind strongly to important breast cancer proteins. In vitro experiments were performed in MDA-MB-231 cells to confirm the cytotoxicity and antiproliferative effects of anthocyanin-rich extracts derived from Punica grantum and Beta vulgaris. Also, in-vitro radiation-sensitive studies were done in Low-dose X-rays which paves a new advancement in enhancing Radiotherapy treatment of breast cancer. Current findings indicate that radiation sensitizers are associated with consolidating the pharmacological structure of anthocyanins and specific molecular pathways. Further aspects of natural radiation modifier development for cancer patients undergoing radiation therapy are suggested.
期刊介绍:
Computational Biology and Chemistry publishes original research papers and review articles in all areas of computational life sciences. High quality research contributions with a major computational component in the areas of nucleic acid and protein sequence research, molecular evolution, molecular genetics (functional genomics and proteomics), theory and practice of either biology-specific or chemical-biology-specific modeling, and structural biology of nucleic acids and proteins are particularly welcome. Exceptionally high quality research work in bioinformatics, systems biology, ecology, computational pharmacology, metabolism, biomedical engineering, epidemiology, and statistical genetics will also be considered.
Given their inherent uncertainty, protein modeling and molecular docking studies should be thoroughly validated. In the absence of experimental results for validation, the use of molecular dynamics simulations along with detailed free energy calculations, for example, should be used as complementary techniques to support the major conclusions. Submissions of premature modeling exercises without additional biological insights will not be considered.
Review articles will generally be commissioned by the editors and should not be submitted to the journal without explicit invitation. However prospective authors are welcome to send a brief (one to three pages) synopsis, which will be evaluated by the editors.