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Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe
N Arul Murugan1, Robert Zaleśny2
1Department of Computational Biology, Indraprastha Institute of Information Technology, New Delhi 110020, India.
The Journal of Physical Chemistry. B
|April 4, 2023
Summary
This study computationally investigated a novel DANIR-2c probe for two-photon fibril imaging. The probe shows promise for detecting β-amyloid deposits in vivo due to optimal binding and optical properties.
Area of Science:
- Biomedical imaging
- Molecular imaging
- Computational chemistry
Background:
- Developing effective fibril imaging agents requires optimizing optical properties and binding specificity for amyloid fibrils.
- Two-photon probes absorbing in the infrared (IR) and near-infrared (NIR) regions are crucial for deep tissue imaging.
Purpose of the Study:
- To computationally study the one- and two-photon properties of the DANIR-2c probe for potential use in two-photon fibril imaging.
- To investigate the binding affinity and optical characteristics of the DANIR-2c probe within an amyloid fibril environment.
Main Methods:
- Employed a multiscale computational approach including molecular docking and molecular dynamics.
- Utilized hybrid QM/MM molecular dynamics and coupled-cluster/MM methods.
- Analyzed one- and two-photon absorption properties in the fibrillar environment.
Main Results:
- Identified multiple binding sites for the DANIR-2c probe within amyloid fibrils.
- The binding site with the highest affinity also exhibited the largest, experimentally relevant two-photon absorption cross section.
- Demonstrated the probe's potential for in vivo detection of β-amyloid deposits.
Conclusions:
- The DANIR-2c probe possesses favorable characteristics for two-photon fibril imaging.
- Computational methods can effectively guide the design of novel imaging agents for amyloid diseases.
- This probe shows significant potential for advanced medical diagnostics using two-photon microscopy.
