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Interaction Study between ESIPT Fluorescent Lipophile-Based Benzazoles and BSA
Thais Kroetz1, Pablo Andrei Nogara2, Fabiano da Silveira Santos1,3
1Grupo de Pesquisa em Fotoquímica Orgânica Aplicada, Instituto de Química, Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves 9500, Bairro Agronomia, Porto Alegre 91501-970, CEP, Brazil.
Molecules (Basel, Switzerland)
|November 13, 2021
Summary
This study investigated how ESIPT fluorescent benzazoles interact with bovine serum albumin (BSA). These compounds exhibit strong binding affinity to BSA, with specific binding sites identified through docking simulations.
Area of Science:
- Photochemistry
- Biophysical Chemistry
- Materials Science
Background:
- Intramolecular proton transfer in the excited state (ESIPT) is a key photophysical process.
- Benzazoles are a class of compounds with interesting optical properties.
- Bovine serum albumin (BSA) is a common model protein for studying drug-protein interactions.
Purpose of the Study:
- To investigate the interactions between ESIPT fluorescent benzazoles and BSA.
- To evaluate the binding affinity and mechanism of these interactions.
- To determine the binding sites of the benzazoles on BSA using computational methods.
Main Methods:
- UV-Vis absorption spectroscopy
- Steady-state fluorescence spectroscopy
- Molecular docking simulations
Main Results:
- ESIPT benzazoles showed strong binding affinity to BSA via a static quenching mechanism (Kq~10^12 L·mol^-1·s^-1).
- Compounds 13 and 16 docked to Trp134 in domain I of BSA.
- Compounds 12, 14, 15, and 17 bound between domains I and III, not directly interacting with Trp134.
Conclusions:
- ESIPT benzazoles interact strongly with BSA, indicating potential as fluorescent probes or drug candidates.
- The binding mode varies depending on the specific benzazole structure.
- Docking simulations provide insights into the molecular interactions between benzazoles and BSA.
