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Sunscreen Ingredient Octocrylene’s Potency to Disrupt Vitamin D Synthesis

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, resultin...

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Autores principales: Abdi, Sayed Aliul Hasan, Ali, Amena, Sayed, Shabihul Fatma, Nagarajan, Sumathi, Abutahir, Alam, Prawez, Ali, Abuzer
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9456232/
https://www.ncbi.nlm.nih.gov/pubmed/36077552
http://dx.doi.org/10.3390/ijms231710154
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author Abdi, Sayed Aliul Hasan
Ali, Amena
Sayed, Shabihul Fatma
Nagarajan, Sumathi
Abutahir,
Alam, Prawez
Ali, Abuzer
author_facet Abdi, Sayed Aliul Hasan
Ali, Amena
Sayed, Shabihul Fatma
Nagarajan, Sumathi
Abutahir,
Alam, Prawez
Ali, Abuzer
author_sort Abdi, Sayed Aliul Hasan
collection PubMed
description 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.
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spelling pubmed-94562322022-09-09 Sunscreen Ingredient Octocrylene’s Potency to Disrupt Vitamin D Synthesis Abdi, Sayed Aliul Hasan Ali, Amena Sayed, Shabihul Fatma Nagarajan, Sumathi Abutahir, Alam, Prawez Ali, Abuzer Int J Mol Sci Article 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. MDPI 2022-09-05 /pmc/articles/PMC9456232/ /pubmed/36077552 http://dx.doi.org/10.3390/ijms231710154 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Abdi, Sayed Aliul Hasan
Ali, Amena
Sayed, Shabihul Fatma
Nagarajan, Sumathi
Abutahir,
Alam, Prawez
Ali, Abuzer
Sunscreen Ingredient Octocrylene’s Potency to Disrupt Vitamin D Synthesis
title Sunscreen Ingredient Octocrylene’s Potency to Disrupt Vitamin D Synthesis
title_full Sunscreen Ingredient Octocrylene’s Potency to Disrupt Vitamin D Synthesis
title_fullStr Sunscreen Ingredient Octocrylene’s Potency to Disrupt Vitamin D Synthesis
title_full_unstemmed Sunscreen Ingredient Octocrylene’s Potency to Disrupt Vitamin D Synthesis
title_short Sunscreen Ingredient Octocrylene’s Potency to Disrupt Vitamin D Synthesis
title_sort sunscreen ingredient octocrylene’s potency to disrupt vitamin d synthesis
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9456232/
https://www.ncbi.nlm.nih.gov/pubmed/36077552
http://dx.doi.org/10.3390/ijms231710154
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