ItemArticle

In Vitro Cytotoxic Potential and Integrated Network Pharmacology, Molecular Docking and Molecular Dynamic Approaches to Decipher the Mechanism of Gymnostachyum febrifugum Benth., in the Treatment of Breast Cancer

Title
In Vitro Cytotoxic Potential and Integrated Network Pharmacology, Molecular Docking and Molecular Dynamic Approaches to Decipher the Mechanism of Gymnostachyum febrifugum Benth., in the Treatment of Breast Cancer
Creator
Spandana, K.J.; Rodrigues, Wilson Joel; Ghate, Sudeep D.; Rao, R. Shyama Prasad; Chandrashekar, K.R.; Bhagya, N.
Description
Gymnostachyum febrifugum, a less-known ethnomedicinal plant from the Western Ghats of India, is used to treat various diseases and serves as an antioxidant and antibacterial herb. The present study aims to profile the cytotoxic phytochemicals in G. febrifugum roots using GCMS/MS, in vitro confirmation of cytotoxic potential against breast cancer and an in silico study to understand the mechanism of action. Phytochemical profiling using GCMS/MS showed the presence of eight cytotoxic molecules with lupeol in high abundance. A potent cytotoxic effect of G. febrifugum roots against breast cancer was also observed with antiproliferation, antimigration, inhibition in colony formation and death of breast cancer cells. Further, the cytotoxic potential of the plant was confirmed with the apoptosis of cells as observed in the flow cytometry. In silico network pharmacology, GO and KEGG analysis suggested the modulation of proteins of MAPK, PI3K-AKT and apoptosis pathways by lupeol to induce cytotoxicity in breast cancer. Further, dynamic simulation revealed MAPK and AKT as the major targets for lupeol. Our studies comprehensively elucidated the role of lupeol, a major phytochemical in G. febrifugum to induce cytotoxicity against breast cancer by targeting major cancer signaling pathways, providing a promising strategy and scientific basis to explore lupeol in targeted cancer therapy. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2025.
Source
Applied Biochemistry and Biotechnology;Volume;197;Issue;5;pp.2887-2909
Date
01-01-2025
Publisher
Springer
Subject
Apoptosis; Cytotoxicity; GCMS/MS; Gymnostachyum febrifugum; MD simulation; Molecular docking; Network pharmacology
Coverage
Spandana K.J., Yenepoya Research Centre, Yenepoya (Deemed to be University), Karnataka, Mangalore, 575018, India; Rodrigues W.J., JSS Academy of Higher Education and Research, (Deemed to be University), Shivarathreeshwara Nagara, Karnataka, Mysuru, 570015, India; Ghate S.D., Central Research Laboratory, NITTE (Deemed to be University), K.S. Hegde Medical Academy, Mangalore, 575018, India, Center for Bioinformatics, NITTE (Deemed to be University), Mangalore, 575018, India; Rao R.S.P., Central Research Laboratory, NITTE (Deemed to be University), K.S. Hegde Medical Academy, Mangalore, 575018, India, Center for Bioinformatics, NITTE (Deemed to be University), Mangalore, 575018, India; Chandrashekar K.R., Yenepoya Pharmacy and Ayush Research Centre (YEN PARC), Yenepoya (Deemed to be University), Karnataka, Deralakatte, Mangalore, 575018, India; Bhagya N., Yenepoya Research Centre, Yenepoya (Deemed to be University), Karnataka, Mangalore, 575018, India
Rights
Restricted Access; Hardcopy may be available in the library
Relation
ISSN: 2732289;
Format
online
Language
English
Type
Article

Citation

Spandana, K.J.; Rodrigues, Wilson Joel; Ghate, Sudeep D.; Rao, R. Shyama Prasad; Chandrashekar, K.R.; Bhagya, N., “In Vitro Cytotoxic Potential and Integrated Network Pharmacology, Molecular Docking and Molecular Dynamic Approaches to Decipher the Mechanism of Gymnostachyum febrifugum Benth., in the Treatment of Breast Cancer,” CHRIST (Deemed To Be University) Institutional Repository, accessed June 18, 2026, https://archives.christuniversity.in/items/show/21986.

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