In-silico analysis of bioactive compounds gingerol-10 and epigallocatechin 3 gallate: in breast cancer therapy
Shreya Shreshtha
, Vindhya M , Dhanu AS , Ramesh Bhardhwaj MN , Kanthesh BM
In-Silico, Molecular docking, Molecular dynamics, Breast cancer.
Green tea and Ginger are used as a cure for many illnesses in human. Literary works have suggested that these phytochemicals Epigallectocatechin 3 gallate (EGCG) in green tea and 10- gingerol have a vital role in reducing free radicals in the body as well as physiological role. Previous studies have shown that 10-gingerol has pharmacological functions in controlling breast cancer cell growth and development. EGCG has shown to intervene with estrogen receptor activity, suppress estrogen-induced breast cancer cell proliferation, and make hormone-responsive tumours more sensitive to steroid receptor-targeting drugs in breast cancer. This research aimed to study the effectiveness of the phytochemicals in the therapy of breast cancer using In Silico analysis. In this study, phytochemicals from green tea leaves were extracted using Soxhlet extraction with different solvents. Phytochemical analysis was performed to study the bio-active compounds. Pharmacokinetic properties of drugs were studied using PreADMET tool. Molecular Docking was performed using AutoDock in Linux environment to study the protein-ligand interactions. The molecular dynamics results were examined using RMSD, RMSF graphs while the binding affinity of the phytochemicals were analyzed using MMPBSA calculations. Green tea leaves extract showed the presence of glycosides, tannins, saponin, terpenoids, flavonoids while Ginger extract showed the presence of alkaloids, glycosides, phenol, saponin, terpenoids, flavonoids. The interaction between the protein and ligands were analyzed using docking score. The protein-ligand complex was further subjected to optimization by MD simulations using WebGROW server. Also, MD simulation trajectories was adopted as inputs for MMPBSA calculations of ligand binding free energies, and analysis of their binding process. The study interprets that combined treatment of EGCG and 10-gingerol can lead to potential anti-tumour effect on breast cancer cell lines, with a focus on their ability to modulate multiple signaling transduction pathways involved in cancer.
"In-silico analysis of bioactive compounds gingerol-10 and epigallocatechin 3 gallate: in breast cancer therapy", IJSDR - International Journal of Scientific Development and Research (www.IJSDR.org), ISSN:2455-2631, Vol.8, Issue 3, page no.1152 - 1161, March-2023, Available :https://ijsdr.org/papers/IJSDR2303190.pdf
Volume 8
Issue 3,
March-2023
Pages : 1152 - 1161
Paper Reg. ID: IJSDR_204769
Published Paper Id: IJSDR2303190
Downloads: 000347262
Research Area: Life Sciences
Country: Mysuru, Karnataka, India
ISSN: 2455-2631 | IMPACT FACTOR: 9.15 Calculated By Google Scholar | ESTD YEAR: 2016
An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 9.15 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator
Publisher: IJSDR(IJ Publication) Janvi Wave
