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opencc-by-4.0Oct 2023View details →

Figure S1. Structure of BioC. Figure S2. The DPPH free radical scavenging ability of CA and BioC

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opencc-by-4.0Sep 2024View details →

Dataset 1 for Free radical detection in precision-cut mouse liver slices with diamond-based quantum sensing

Datasets for the paper "Free radical detection in precision-cut mouse liver slices with diamond-based quantum sensing" Yue Zhanga,1, Alina Sigaevaa,1 , Arturo Elías-Llumbeta, Siyu Fana , Willem Woudstraa, Rinse de Boerc, Elkin Escobara, Claudia Reyes-San-Martina, Robin Kisabacaka , Dorenda Oosterhuisa, Alan R. Gortera, Britt Coenena,c , Felipe P. Perona Martineza, Geert van den Bogaartc, Peter Olingaa, and Romana Schirhagla

opencc-by-4.0Sep 2024View details →

Dataset 2 for Free radical detection in precision-cut mouse liver slices with diamond-based quantum sensing

Datasets 2 for the paper "Free radical detection in precision-cut mouse liver slices with diamond-based quantum sensing" Yue Zhanga,1, Alina Sigaevaa,1 , Arturo Elías-Llumbeta, Siyu Fana , Willem Woudstraa, Rinse de Boerc, Elkin Escobara, Claudia Reyes-San-Martina, Robin Kisabacaka , Dorenda Oosterhuisa, Alan R. Gortera, Britt Coenena,c , Felipe P. Perona Martineza, Geert van den Bogaartc, Peter Olingaa, and Romana Schirhagla

Fig. 5 in On the free radical scavenging and metallic ion chelating activities of pyridoxal - Could the pro-oxidant risk be competitive?

Fig. 5. Optimized structures of the different Cu(I)/Cu(II)-neutral pyridoxal complexes calculated in water. Distances are in Å.

Fig. 3 in On the free radical scavenging and metallic ion chelating activities of pyridoxal - Could the pro-oxidant risk be competitive?

Fig. 3. Optimized structures of transition states (TSs) of RAF reactions at different sites between neutral pyridoxal and three radicals HOO●, NO ● and HO● in water. 2 Distances are in angstrom (Å) and angles are in degree (o).

Fig. 2 in On the free radical scavenging and metallic ion chelating activities of pyridoxal - Could the pro-oxidant risk be competitive?

Fig. 2. Optimized structures of transition states (TSs) of FHT reactions of neutral pyridoxal with HOO● and NO ● at C9H, and with HO● at C6H to C9H and O12H 2 calculated in water. Optimized structure of FHT with HO● at O10H obtained in the gas phase. Distances are in angstrom (Å) and angles are in degree (o).

Fig. 4 in On the free radical scavenging and metallic ion chelating activities of pyridoxal - Could the pro-oxidant risk be competitive?

Fig. 4. Optimized structures of the different Fe(II)/Fe(III)-neutral pyridoxal complexes calculated in water. Distances are in Å.

opennotspecifiedSep 2021View details →

Fig. 3 in A detailed DFT-based study of the free radical scavenging activity and mechanism of daphnetin in physiological environments

Fig. 3. Transition states geometries related to the reactions of DAP with HO•, HOO•, and NO • in water.

opennotspecifiedOct 2021View details →

Fig. 2 in Multiple free radical scavenging reactions of aurones

Fig. 2. The mechanisms proposed for the radical scavenge reaction of maritimetol (compound 1) in different phases. The arrows in black color indicate the most likely reaction mechanism in the gas and benzene phases. Those in magenda color indicate the most likely reaction mechanism in the water phase. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)

opennotspecifiedOct 2021View details →

Fig. 1 in Multiple free radical scavenging reactions of aurones

Fig. 1. The most stable structures of the investigated aurones. The atom numberings for the studied compounds are labelled in Maritimetol. The hydrogen-bonds are marked by dashed lines, and the corresponding H⋅⋅⋅O distances are labelled in the optimized geometries.

opennotspecifiedOct 2021View details →

Fig. 4 in Multiple free radical scavenging reactions of aurones

Fig. 4. The mechanisms proposed for the radical scavenge reaction of sulfuretin (compound 5) in different phases. The arrows in black color indicate the most likely reaction mechanism in the gas and benzene phases. Those in magenda color indicate the most likely reaction mechanism in the water phase. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)

Fig. 6 in Free radical scavenging potency of ellagic acid and its derivatives in multiple H /e processes

Fig. 6. The mechanisms proposed for the radical scavenge reaction of compound 5 in different phases. The values for BDE, PA and ETE are in red, blue, and orange for the gas, benzene and water phases respectively. The data in the form of underline and bold represent the lowest value in the same phase. For example, in the gas phase, the 3 OH BDE of ellagic acid is lower than the BDE of the other groups, ETE and all of the PA. Thus, it is in the form of underline and bold. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)

Fig. 5 in Free radical scavenging potency of ellagic acid and its derivatives in multiple H /e processes

Fig. 5. The mechanisms proposed for the radical scavenge reaction of compound 4 in different phases. The values for BDE, PA and ETE are in red, blue, and orange for the gas, benzene and water phases respectively. The data in the form of underline and bold represent the lowest value in the same phase. For example, in the gas phase, the 4 OH BDE of ellagic acid is lower than the BDE of the other groups, ETE and all of the PA. Thus, it is in the form of underline and bold. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)

Fig. 2 in Free radical scavenging potency of ellagic acid and its derivatives in multiple H /e processes

Fig. 2. The mechanisms proposed for the radical scavenge reaction of compound 1 in different phases. The values for BDE, PA and ETE are in kcal/mol and in the color of red, blue, and orange for the gas, benzene and water phases respectively. The data in the form of underline and bold represent the lowest value in the same phase. For example, in the gas phase, the 3 OH BDE of ellagic acid is lower than the BDE of the other groups, ETE and all of the PA. Thus, it is in the form of underline and bold. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)

Fig. 4 in Free radical scavenging potency of ellagic acid and its derivatives in multiple H /e processes

Fig. 4. The mechanisms proposed for the radical scavenge reaction of compound 3 in different phases. The values for BDE, PA and ETE are in red, blue, and orange for the gas, benzene and water phases respectively. The data in the form of underline and bold represent the lowest value in the same phase. For example, in the gas phase, the 4 OH BDE of ellagic acid is lower than the BDE of the other groups, ETE and all of the PA. Thus, it is in the form of underline and bold. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)

Fig. 3 in Free radical scavenging potency of ellagic acid and its derivatives in multiple H /e processes

Fig. 3. The mechanisms proposed for the radical scavenge reaction of compound 2 in different phases. The values for BDE, PA and ETE are in red, blue, and orange for the gas, benzene and water phases respectively. The data in the form of underline and bold represent the lowest value in the same phase. For example, in the gas phase, the 3 OH BDE of ellagic acid is lower than the BDE of the other groups, ETE and all of the PA. Thus, it is in the form of underline and bold. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)

Fig. 1 in Free radical scavenging potency of ellagic acid and its derivatives in multiple H /e processes

Fig. 1. The most stable optimized geometries of the ellagic acid (1) and its derivatives. The derivatives include 3-O-methylellagic acid (2), 3,3′-di-O-methylellagic acid (3), 3,3′,4′-tri-O-methylellagic acid (4) and 2,3,7-trihydroxychromeno [5,4,3-cde]chromene-5,10-dione (5). Intramolecular hydrogen-bonds are identified by the dash lines and the corresponding bond lengths are labeled beside the hydrogen-bond.