Sunscreen Ingredient Octocrylene's Potency to Disrupt Vitamin D Synthesis

Area of Science:

• Biochemistry
• Pharmacology
• Computational Chemistry

Background:

• Octocrylene is a prevalent sunscreen ingredient, with increasing usage globally.
• Vitamin D deficiencies and abnormalities are a growing public health concern.
• Chemical exposures are potential risk factors for vitamin D imbalances.

Purpose of the Study:

• To investigate the potential of octocrylene to disrupt the vitamin D synthesis pathway.
• To assess the molecular interactions between octocrylene and vitamin D-related proteins using in silico methods.

Main Methods:

• In silico investigation employing molecular docking, molecular dynamics (MD) simulation, and MMPBSA-based assessment.
• Analysis of binding energies and stability parameters (RMSD, RMSF, hydrogen bonding, SASA) for octocrylene and calcitriol.
• Evaluation of octocrylene's interaction with vitamin D binding protein (1KXP), vitamin D receptor (1DB1), and CYP2R1.

Main Results:

• Octocrylene demonstrated strong binding affinities to vitamin D binding protein (-11.52 kcal/mol) and vitamin D receptor (-11.152 kcal/mol), comparable to or exceeding native ligand calcitriol.
• Molecular dynamics simulations indicated a stable binding pattern for octocrylene, similar to calcitriol.
• Calculated binding energies suggest octocrylene interacts significantly with key proteins in the vitamin D pathway.

Conclusions:

• Octocrylene exhibits molecular interactions that suggest a potential to interfere with normal vitamin D synthesis and regulation.
• Continuous exposure to octocrylene may lead to disruptions in vitamin D homeostasis.
• Further research is warranted to confirm these in silico findings in biological systems and assess clinical implications.