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Structure Based Multitargeted Molecular Docking Analysis of Selected Furanocoumarins against Breast Cancer
Reetuparna Acharya1, Shinu Chacko2,3, Pritha Bose1
1Division of Advanced Pharmacology, Department of Pharm. Sciences & Technology, Birla Institute of Technology, Mesra, Ranchi, 835215, India.
Abstract:
Breast cancer is one of the biggest global dilemmas and its current therapy is to target the hormone receptors by the use of partial agonists/antagonists. Potent drugs for breast cancer treatment are Tamoxifen, Trastuzumab, Paclitaxel, etc. which show adverse effects and resistance in patients. The aim of the study has been on certain phytochemicals which has potent actions on ERα, PR, EGFR and mTOR inhibition. The current study is performed by the use of molecular docking as protein-ligand interactions play a vital role in drug design. The 3D structures of ERα, PR, EGFR and mTOR were obtained from the protein data bank and docked with 23 3D PubChem structures of furanocoumarin compounds using FlexX. Drug-likeness property was checked by applying the Lipinski's rule of five on the furanocoumarins to evaluate anti-breast cancer activity. Antagonist and inhibition assay of ERα, EGFR and mTOR respectively has been performed using appropriate in-vitro techniques. The results confirm that Xanthotoxol has the best docking score for breast cancer followed by Bergapten, Angelicin, Psoralen and Isoimperatorin. Further, the in-vitro results also validate the molecular docking analysis. This study suggests that the selected furanocoumarins can be further investigated and evaluated for breast cancer treatment and management strategies.
Insights
This study explored furanocoumarins as potential breast cancer treatments, finding Xanthotoxol effective against estrogen receptor alpha (ERα) and other targets. These natural compounds show promise for new anti-breast cancer drug development.
Area of Science:
- Pharmacology
- Biochemistry
- Computational Chemistry
Background:
- Breast cancer therapy often targets hormone receptors but faces challenges like adverse effects and resistance.
- Current treatments include Tamoxifen, Trastuzumab, and Paclitaxel, necessitating exploration of novel therapeutic agents.
- Phytochemicals offer a promising avenue for developing new anti-cancer drugs with potentially improved profiles.
Purpose of the Study:
- To investigate the potential of furanocoumarins as inhibitors of key breast cancer targets: estrogen receptor alpha (ERα), progesterone receptor (PR), epidermal growth factor receptor (EGFR), and mammalian target of rapamycin (mTOR).
- To evaluate the drug-likeness and anti-breast cancer activity of selected furanocoumarins using computational and in vitro methods.
- To identify specific furanocoumarins with potent inhibitory actions against breast cancer-related pathways.
Main Methods:
- Molecular docking simulations using the FlexX algorithm to predict protein-ligand interactions between 23 furanocoumarins and target proteins (ERα, PR, EGFR, mTOR).
- Assessment of furanocoumarin drug-likeness using Lipinski's Rule of Five.
- In vitro antagonist and inhibition assays for ERα, EGFR, and mTOR to validate computational findings.
Main Results:
- Molecular docking identified Xanthotoxol as the lead compound with the best docking score against breast cancer targets, followed by Bergapten, Angelicin, Psoralen, and Isoimperatorin.
- In vitro assays confirmed the inhibitory and antagonist activities predicted by molecular docking, validating the computational approach.
- The study demonstrated significant anti-breast cancer potential for the tested furanocoumarins, particularly Xanthotoxol.
Conclusions:
- Selected furanocoumarins, notably Xanthotoxol, exhibit potent inhibitory effects on key breast cancer targets (ERα, EGFR, mTOR).
- The findings support the use of molecular docking and in vitro assays in identifying novel anti-cancer phytochemicals.
- These furanocoumarins represent promising candidates for further preclinical and clinical evaluation in breast cancer treatment strategies.
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