Introduction: Breast cancer is the most common type of cancer globally
and its treatment with many FDA-approved synthetic drugs manifests various side
effects. Alternatively, phytochemicals are natural reserves of novel drugs
for cancer therapy. Punica granatum commonly known as pomegranate is a
rich source of phytopharmaceuticals. Methods: The phytoconstituents
of Punica granatum leaves were profiled using GC-MS/MS in the present
work. Cytoscape-assisted network pharmacology of principal and prognostic
biomarkers, which are immunohistochemically tested in breast cancer tissue, was
carried out for the identification of protein target. Followed by, rigorous
virtual screening of 145 phytoconstituents against the three ER isoforms
(
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Gas chromatography-mass spectrometry metabolic profiling, molecular simulation and dynamics of diverse phytochemicals of Punica granatum L. leaves against estrogen receptor
Talambedu Usha1, Sushil Kumar Middha2,*, Dhivya Shanmugarajan2, Dinesh Babu3, Arvind Kumar Goyal4, Hasan Soliman Yusufoglu5, Kora Rudraiah Sidhalinghamurthy1
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1
Department of Biochemistry, Bangalore University, Bengaluru, 560029 Karnataka, India
2
DBT-BIF Facility, Department of Biotechnology, Maharani Lakshmi Ammanni College for Women, 560012 Bangalore, India
3
Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, AB T6G 2E1, Canada
4
Centre for Bamboo Studies, Department of Biotechnology, Bodoland University, Kokrajhar, 783370 Assam, India
5
College of Pharmacy, Prince Sattam Bin Abdulaziz University, 16278 Al-Kharj, Saudi Arabia
*Correspondence: drsushilmiddha@gmail.com (Sushil Kumar Middha)
Front. Biosci. (Landmark Ed) 2021, 26(9), 423–441;
https://doi.org/10.52586/4957
Submitted: 14 January 2021 | Accepted: 19 March 2021 | Published: 30 September 2021
Copyright: © 2021 The Author(s). Published by BRI.
This is an open access article under the CC BY 4.0 license (https://creativecommons.org/licenses/by/4.0/).
Abstract
Keywords
Breast cancer
Docking
MD simulations
GCMS/MS profiling
Natural compounds
Pomegranate
Estrogen receptor
ADMET
4-coumaric acid methyl ester
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Fig. 1.