Journal: Environmental and Molecular Mutagenesis

Article Title: Polymorphisms in CLAUDIN1 and SPINK5 Influence Skin Absorption of Pyrene, Pyrimethanil, and Oxybenzone in Human Volunteers

doi: 10.1002/em.70050

Figure Lengend Snippet: Oxybenzone excretion stratified by CLDN1 rs893051 variant genotype. An excretion curve is plotted for each individual based on the excretion rate at the measured timepoints. (A–C) Excretion curves of individuals with differing genotypes at CLDN1 rs893051. (A) Individuals homozygous for the minor genotype. (B) Individuals with the heterozygous genotype. (C) Individuals homozygous for the major genotype.

Article Snippet: The exposure experiment (Rietz Liljedahl et al. ) was conducted with pyrene (MilliporeSigma, Burlington, Massachusetts, USA), pyrimethanil (MilliporeSigma), and oxybenzone (Toronto Research Chemicals, Toronto, Canada) (Table ).

Techniques: Variant Assay

Journal: Environmental and Molecular Mutagenesis

Article Title: Polymorphisms in CLAUDIN1 and SPINK5 Influence Skin Absorption of Pyrene, Pyrimethanil, and Oxybenzone in Human Volunteers

doi: 10.1002/em.70050

Figure Lengend Snippet: Oxybenzone excretion stratified by SPINK5 rs2303067 variant genotype. An excretion curve is plotted for each individual based on the excretion rate at the measured timepoints. (A–C) Excretion curves of individuals with differing genotypes at SPINK5 rs2303067. (A) Individuals homozygous for the minor genotype. (B) Individuals with the heterozygous genotype. (C) Individuals homozygous for the major genotype.

Article Snippet: The exposure experiment (Rietz Liljedahl et al. ) was conducted with pyrene (MilliporeSigma, Burlington, Massachusetts, USA), pyrimethanil (MilliporeSigma), and oxybenzone (Toronto Research Chemicals, Toronto, Canada) (Table ).

Techniques: Variant Assay

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Optimized molecular structure of oxybenzone (a), avobenzone (b), octinoxate (c), and padimate O (d).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: FMO diagram of oxybenzone (a), avobenzone (b), octinoxate (c), and padimate O (d).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Theoretical UV–vis spectra of oxybenzone (a), avobenzone (b), octinoxate (c), and padimate O (d) in gas and water, ethanol, and n -hexane as solvents.

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: AIM analysis of oxybenzone (a), avobenzone (b), octinoxate (c), and padimate O (d).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: MEP surfaces of oxybenzone (a), avobenzone (b), octinoxate (c), and padimate O (d).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: RDG (right)-NCI(left) analysis of avobenzone in various solvents: gas (a), water (b), ethanol (c), and n -hexane (d).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: ELF projection maps filled with color for oxybenzone (a), avobenzone (b), octinoxate (c), and padimate O (d).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Molecular docking (best docked post) of oxybenzone (a), avobenzone (b), octinoxate (c), and padimate (d) with the retinoic acid-related orphan receptor γ(t) (RORγ(t)).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: H-bond interaction surfaces (left) and 2D receptor–ligand interaction diagram (right) of oxybenzone (a), avobenzone (b), octinoxate (c), and padimate (d) with the retinoic acid-related orphan receptor γ(t) (RORγ(t)).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Bioavailability radar (left) and BOILED-Egg (right) for oxybenzone (a), avobenzone (b), octinoxate (c), and padimate O (d).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Crystal packing diagram of oxybenzone (a) and avobenzone (b).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: 3D Hirsfeld surface of oxybenzone (a) and avobenzone (b) as the dnorm, di, de, shape index, and curvedness index, respectively.

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Fingerprint plots (hirshfeld surface plotted on the shape index and quantitative noncovalent interactions) for oxybenzone (a) and avobenzone (b).

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Some Chemical Parameters of Organic Filters (a: Oxybenzone, b: Avobenzone, c: Octinoxate, and d: padimate O) Computed Using the TD-DFT Method, Both in Gas and Liquid Phases a

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Absorption Data of Organic Filters (a: Oxybenzone, b: Avobenzone, c: Octinoxate, and d: Padimate O) Computed Using the TD-DFT Method, Both in Gas and Liquid Phases a

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Fock Matrix of Avobenzone Analyzed through Second Order Perturbation Theory Using the NBO Method

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Organic Filter’s Significant NLMO Occupancy, Percentage Derived from Its Parent NBO, and Atomic Hybrid Contributions

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques: Derivative Assay

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Fukui Functions ( f + ( r ), f – ( r ), f 0 ( r )) for Oxybenzone (a) and Avobenzone (b)

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: Molecular Docking Scores of RORγt Protein (5ZA1) and Ligand Oxybenzone (a), Avobenzone (b), Octinoxate (c), and Padimate O (d)

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques:

Journal: ACS Omega

Article Title: Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters

doi: 10.1021/acsomega.4c10102

Figure Lengend Snippet: ADME Properties Obtained by SwissADME of Oxybenzone (a) and Avobenzone (b) a

Article Snippet: The crystallographic structures of oxybenzone and avobenzone were obtained from the Cambridge Crystallographic Data Centre (CCDC) under reference numbers 1177255 and 1990014, respectively.

Techniques: Drug discovery, Solubility