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Updated: Jul 8, 2025
A Novel Technique for Generating and Observing Chemiluminescence in a Biological Setting
Published on: March 9, 2017
An in silico approach to investigate the theranostic potential of coumarin-derived self-immolative luminescent probes
Swathi Venkatesan1, Kaushik Chanda2, M M Balamurali1
1Chemistry Division, School of Advanced Sciences, Vellore Institute of Technology, Chennai, Tamil Nadu, India, 600027.
Abstract:
Till date the challenge exists in the treatments of cancer for various reasons. Most importantly, the available diagnostics are expensive with research gap for enhancing the cancer detection sensitivity. Herein, a series of coumarin-derived fluorescent theranostic probes are reported that can serve as potent anticancer agents as well as in the detection of cancer cells. The potential of these probes to efficiently block one of the well-known cancer drug targets NADPH quinone oxidoreductase-1 (NQO1) is evaluated through various pharmacokinetic methods including absorption, distribution, metabolism and excretion (ADME) properties evaluation, PASS (prediction of activity spectra for substance) algorithm along with molecular docking and dynamic simulations. Further the luminescent properties of these molecules were evaluated by investigating their electronic properties in the ground and excited states with the help of density functional theory methods. Results indicate that the proposed molecules can potentially block the NADPH (reduced form of nicotinamide adenine dinucleotide) binding site of NQO1, thereby inhibiting the activity of the enzyme to ultimately disrupt the metabolism of cancer cells.
Insights
New fluorescent probes offer dual cancer detection and treatment capabilities. These coumarin-derived compounds target NADPH quinone oxidoreductase-1 (NQO1), inhibiting cancer cell metabolism.
Area of Science:
- Medicinal Chemistry
- Biochemistry
- Computational Chemistry
Background:
- Cancer treatment faces challenges including expensive diagnostics and limited detection sensitivity.
- There is a need for novel theranostic agents with enhanced anticancer efficacy and diagnostic capabilities.
Purpose of the Study:
- To develop and evaluate novel coumarin-derived fluorescent probes as dual-action anticancer agents and diagnostic tools.
- To investigate the potential of these probes to inhibit NADPH quinone oxidoreductase-1 (NQO1), a key cancer target.
Main Methods:
- Synthesis and characterization of coumarin-derived fluorescent probes.
- Pharmacokinetic evaluation including ADME properties, PASS algorithm, molecular docking, and dynamic simulations.
- Assessment of luminescent properties using density functional theory (DFT) calculations.
Main Results:
- The synthesized probes exhibit potent anticancer activity and fluorescence for cancer cell detection.
- Computational and pharmacokinetic analyses suggest effective blocking of the NADPH binding site of NQO1.
- DFT methods confirmed favorable electronic and luminescent properties for theranostic applications.
Conclusions:
- The developed coumarin-derived probes show significant potential as theranostic agents for cancer.
- These probes can inhibit NQO1 activity, disrupting cancer cell metabolism and offering a new therapeutic strategy.
- The dual functionality of these probes addresses the need for improved cancer diagnostics and treatments.
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