Laskar, Y. B., Mazumder, P. B., & Talukdar, A. Das. (2021). Hibiscus sabdariffa anthocyanins are potential modulators of estrogen receptor alpha activity with favourable toxicology: a computational analysis using molecular docking, ADME/Tox prediction, 2D/3D QSAR and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics, 0(0), 1–23. https://doi.org/10.1080/07391102.2021.2009914
Laskar, Y. B., Mazumder, P. B., & Talukdar, A. Das. (2021). Hibiscus sabdariffa anthocyanins are potential modulators of estrogen receptor alpha activity with favourable toxicology: a computational analysis using molecular docking, ADME/Tox prediction, 2D/3D QSAR and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics, 0(0), 1–23. https://doi.org/10.1080/07391102.2021.2009914
Laskar, Y. B., Mazumder, P. B., & Talukdar, A. Das. (2021). Hibiscus sabdariffa anthocyanins are potential modulators of estrogen receptor alpha activity with favourable toxicology: a computational analysis using molecular docking, ADME/Tox prediction, 2D/3D QSAR and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics, 0(0), 1–23. https://doi.org/10.1080/07391102.2021.2009914
Laskar, Y. B., Mazumder, P. B., & Talukdar, A. Das. (2021). Hibiscus sabdariffa anthocyanins are potential modulators of estrogen receptor alpha activity with favourable toxicology: a computational analysis using molecular docking, ADME/Tox prediction, 2D/3D QSAR and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics, 0(0), 1–23. https://doi.org/10.1080/07391102.2021.2009914
Abstract
The estrogen hormone receptor (ER) mediated gene expression mainly regulate the development and physiology of primary and secondary reproductive system alongside bone-forming, metabolism and behaviour. Over-expressed ER is associated with several pathological conditions and play a key role in breast cancer occurrence, progression and metastasis. Hibiscus sabdariffa L. or roselle is a rich source of naturally occurring polyphenolic compounds including anthocyanins and reportedly have strong estrogenic activity. To validate these findings, we have investigated the estrogen receptor binding affinity and safety of some previously recorded polyphenols using a suite of computational methods. Our investigation showed the estrogen-receptor binding potential of Pelargonidin, Delphinidin, Cyanidin, and Hibiscetin are more efficient than popular breast cancer drugs, Tamoxifen and Raloxifene, with favourable toxicological parameters and low half maximal inhibitory concentration. This is the first report to investigate the phytochemical basis of estrogenic activity of Hibiscus sabdariffa L.
Keywords
In silico; Estrogen Receptor; Hibiscus sabdariffa L.; Phytochemical; Anthocyanin; SERM
Subject
LIFE SCIENCES, Biochemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
