Octocrylene is a widely used ingredient in sunscreen products, and it has been observed that the use of sunscreen has been increasing over the last few decades. In this paper, we investigated the way in which sunscreen's ingredient octocrylene may disrupt normal vitamin D synthesis pathway, resulting in an imbalance in vitamin D levels in the body. The key techniques used for this insilico investigation were molecular docking, molecular dynamic (MD) simulation, and MMPBSA-based assessment. Vitamin D abnormalities have become very common in human health. Unknown exposure to chemicals may be one of the important risk factors. In molecular docking analysis, octocrylene exhibited a binding energy of -11.52 kcal/mol with vitamin D binding protein (1KXP) and -11.71 for the calcitriol native ligand. Octocrylene had a binding potency of -11.152 kcal/mol with the vitamin D receptor (1DB1), and calcitriol had a binding potency of -8.73 kcal/mol. In addition, octocrylene has shown binding energy of -8.96 kcal/mol with CYP2R1, and the calcitriol binding energy was -10.36 kcal/mol. Regarding stability, the root-mean-square deviation (RMSD), the root-mean-square fluctuation (RMSF), the radius of gyration, hydrogen bonding, and the solvent-accessible surface area (SASA) exhibited that octocrylene has a stable binding pattern similar to calcitriol. These findings revealed that incessant exposure to octocrylene may disrupt normal vitamin D synthesis.
Keywords: in silico study; octocrylene; sunscreen’s ingredient; vitamin D disruption.