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Organic Sunscreens-Biological Activity from an Enzymatic Perspective
Anna W Sobańska1, Andrzej M Sobański2, Elżbieta Brzezińska1
1Department of Analytical Chemistry, Medical University of Lodz, 90-151 Łódź, Poland.
Molecules (Basel, Switzerland)
|May 27, 2026
Summary
Organic sunscreens were analyzed for their ability to inhibit butyrylcholinesterase (BChE). Key factors influencing inhibition include rotatable bonds and lipophilicity, with certain sunscreens showing strong potential.
Area of Science:
- Pharmacology
- Computational Chemistry
- Environmental Science
Background:
- Butyrylcholinesterase (BChE) plays a role in various physiological processes.
- Organic sunscreens are widely used, and their potential biological interactions warrant investigation.
- Understanding structure-activity relationships can predict sunscreen efficacy and safety.
Purpose of the Study:
- To investigate the inhibitory potential of selected organic sunscreens against butyrylcholinesterase (BChE).
- To develop and apply computational models for predicting BChE inhibition based on molecular descriptors.
- To identify specific sunscreen compounds with significant BChE inhibitory activity.
Main Methods:
- Utilized Multiple Linear Regression, Artificial Neural Network, and Support Vector Regression models.
- Employed six independent variables related to compound absorption and distribution properties.
- Evaluated BChE inhibition using pIC50 values.
Main Results:
- Rotatable bonds (nRot) and lipophilicity (logD) positively correlated with BChE inhibition (pIC50).
- Flexibility (Flex), fraction of sp3 carbon atoms (Fsp3), caco-2 permeability (caco2), and plasma protein binding (PPB) negatively correlated with pIC50.
- Ethylhexyl Triazone (ET), Diethylhexyl Butamido Triazone (DOBT), Octocrylene (OCR), and Diethylamino Hydroxybenzoyl Hexyl Benzoate (DHHB) were predicted as potential BChE inhibitors.
Conclusions:
- Specific molecular descriptors significantly influence the BChE inhibitory potential of organic sunscreens.
- ET and DOBT predictions require caution as they fall outside the model's chemical space.
- The study provides insights into the BChE inhibitory properties of common sunscreen ingredients.
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