Exploring compound suitability and employing DFT calculations, molecular docking, and dynamics simulation to investigate potent compounds from podophyllum medicinal plants for breast cancer therapy

Exploring compound suitability and employing DFT calculations, molecular docking, and dynamics simulation to investigate potent compounds from podophyllum medicinal plants for breast cancer therapy

Abstract Background Breast cancer, one of the most often diagnosed malignancies worldwide, continues to take countless women's lives. Its treatment usually involves targeting the human estrogen receptor alpha (ERα). Current research explores the potential of natural compounds to regulate ERα ac...

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Bibliographic Details
Main Authors: Srinivasarao Mande, Lalitha Repudi, Sanchari Goswami, P. Kumar Nallasivan, Kumaraswamy Gandla
Format: Article
Language:English
Published: SpringerOpen 2024-10-01
Series:Bulletin of the National Research Centre
Subjects:
Breast cancer
Quantum descriptor
Binding affinity
Pharmacokinetics
Molecular docking
Molecular dynamic simulations
Online Access:https://doi.org/10.1186/s42269-024-01261-8

Internet

https://doi.org/10.1186/s42269-024-01261-8

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