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Table 6. Interaction of chlorogenic acid, pyrocatechol, and chitosan with 4HIO Protein.

Table 6 Interaction of chlorogenic acid, pyrocatechol, and chitosan with 4HIO Protein.

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Figure 1. A. vera leaf showing outer green rind and viscous clear liquid (gel).
Figure 1. A. vera leaf showing outer green rind and viscous clear liquid (gel).
Figure 2. HPLC chromatograms of detected flavonoids and phenolic acids content of A. vera gel extract. Table 1. Flavonoids and Phenolic acids content of M. pulegium extract identified by HPLC.
Figure 2. HPLC chromatograms of detected flavonoids and phenolic acids content of A. vera gel extract. Table 1. Flavonoids and Phenolic acids content of M. pulegium extract identified by HPLC.
Figure 3. UV-vis spectra of CSNPs and A. vera gel incorporated with CSNPs. The band at 1644.19 cm™! indicates the presence of N-acetyl groups or the C=O stretching of amide I in CSNPs. In A. vera gel incorporated with CSNPs, the band at 1635.05 cm~! that appeared may be due to the NH primary amine, while the band at 1731.22 cm~! appearing in A. vera gel alone may be due to the C=O stretching vibration associated with acids, ketones, and aldehydes. The same approximate bands 1415.20 cm7! and 1415.05 cm~! appeared in CSNPs and A. vera gel incorporated with CSNPs, respectively, that may confirm the CH» bending. In addition, peaks at 1153.61 and 1154.86 were observed for CSNPs and A. vera gel incorporated with CSNPs, respectively, that may be associated with the C-OH bending vibration and may detect the percentage of the crystalline phase. Characteristic bands in the range of 1383.70-1318.53 cm~! are attributed to C-N stretching (amide III) in A. vera gel; however, Branca et al. [42] reported the presence of the group amide III at 1317 cm~! CSNPs. The peak at 1252.83 cm’! is characteristic of R=C-O-C and belongs to ethers in A. vera gel. The characteristic of the pyranoside ring absorption peak at 868.43 cm—1 (C-H ring vibration) was recognized in A. vera gel (Figure 5) as already identified by Nejatzadeh-Barandozi and Enferadi [43].
Figure 3. UV-vis spectra of CSNPs and A. vera gel incorporated with CSNPs. The band at 1644.19 cm™! indicates the presence of N-acetyl groups or the C=O stretching of amide I in CSNPs. In A. vera gel incorporated with CSNPs, the band at 1635.05 cm~! that appeared may be due to the NH primary amine, while the band at 1731.22 cm~! appearing in A. vera gel alone may be due to the C=O stretching vibration associated with acids, ketones, and aldehydes. The same approximate bands 1415.20 cm7! and 1415.05 cm~! appeared in CSNPs and A. vera gel incorporated with CSNPs, respectively, that may confirm the CH» bending. In addition, peaks at 1153.61 and 1154.86 were observed for CSNPs and A. vera gel incorporated with CSNPs, respectively, that may be associated with the C-OH bending vibration and may detect the percentage of the crystalline phase. Characteristic bands in the range of 1383.70-1318.53 cm~! are attributed to C-N stretching (amide III) in A. vera gel; however, Branca et al. [42] reported the presence of the group amide III at 1317 cm~! CSNPs. The peak at 1252.83 cm’! is characteristic of R=C-O-C and belongs to ethers in A. vera gel. The characteristic of the pyranoside ring absorption peak at 868.43 cm—1 (C-H ring vibration) was recognized in A. vera gel (Figure 5) as already identified by Nejatzadeh-Barandozi and Enferadi [43].
Figure 4. TEM of synthesized A. vera gel incorporated with CSNPs (A), CSNPs (B), and diameter of some particles (C).
Figure 4. TEM of synthesized A. vera gel incorporated with CSNPs (A), CSNPs (B), and diameter of some particles (C).
Figure 7. FTIR spectra of A. vera gel incorporated to CSNPs.
Figure 7. FTIR spectra of A. vera gel incorporated to CSNPs.
Table 3. MIC and MBC of A. vera gel and A. vera gel incorporated with CSNPs against resistance strain of H. pylori. 3.3.2. Antioxidant Activity
Table 3. MIC and MBC of A. vera gel and A. vera gel incorporated with CSNPs against resistance strain of H. pylori. 3.3.2. Antioxidant Activity
[able 2. Anti-Helicobacter pylori using A. vera gel and A. vera gel incorporated with CSNPs.
[able 2. Anti-Helicobacter pylori using A. vera gel and A. vera gel incorporated with CSNPs.
Table 4. Antioxidant activity of A. vera gel and A. vera gel incorporated with CSNPs.
Table 4. Antioxidant activity of A. vera gel and A. vera gel incorporated with CSNPs.
Figure 9. Antioxidant activity of A. vera gel and A. vera gel incorporated with CSNPs.
Figure 9. Antioxidant activity of A. vera gel and A. vera gel incorporated with CSNPs.
Figure 10. Hemolysis inhibition (%) of A. vera gel, A. vera gel incorporated with CSNPs, and in- domethacin.
Figure 10. Hemolysis inhibition (%) of A. vera gel, A. vera gel incorporated with CSNPs, and in- domethacin.
Figure 11. Docking interactions of certain compounds of A. vera gel extract.2D and 3D diagrams show the interaction between chlorogenic acid and active sites of 4HIO protein (A); 2D and 3D diagrams show the interaction between chitosan and active sites of 4HIO protein (B); 2D and 3D diagrams show the interaction between pyrocatechol and active sites of 4HIO protein (C).
Figure 11. Docking interactions of certain compounds of A. vera gel extract.2D and 3D diagrams show the interaction between chlorogenic acid and active sites of 4HIO protein (A); 2D and 3D diagrams show the interaction between chitosan and active sites of 4HIO protein (B); 2D and 3D diagrams show the interaction between pyrocatechol and active sites of 4HIO protein (C).
Figure 12. The representative key for the types of interaction between chitosan and pyrocatechol.
Figure 12. The representative key for the types of interaction between chitosan and pyrocatechol.
S, final score (which is the score of the last stage that was not set to none); rmsd, the root-mean-square deviation of the pose, in A, from the original ligand; rmsd_refine, the root-mean-square deviation between the pose before refinement and the pose after refinement; E_conf, the energy of the conformer; E_place, score from the place-ment stage; E_score 1 and E_score 2, score from rescoring stages 1 and 2, respectively; E_refine, score from the refinement stage, calculated to be the sum of the van der Waals electrostatics and solvation energies, under the Generalized Born solvation model (GB/VI). Table 5. The best possible conformations of compounds inside the protein central activity.
S, final score (which is the score of the last stage that was not set to none); rmsd, the root-mean-square deviation of the pose, in A, from the original ligand; rmsd_refine, the root-mean-square deviation between the pose before refinement and the pose after refinement; E_conf, the energy of the conformer; E_place, score from the place-ment stage; E_score 1 and E_score 2, score from rescoring stages 1 and 2, respectively; E_refine, score from the refinement stage, calculated to be the sum of the van der Waals electrostatics and solvation energies, under the Generalized Born solvation model (GB/VI). Table 5. The best possible conformations of compounds inside the protein central activity.
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