Characterization of Gels and Films Produced from Pinhão Seed Coat Nanocellulose as a Potential Use for Wound Healing Dressings and Screening of Its Compounds towards Antitumour Effects
Abstract
:1. Introduction
2. Materials and Methods
2.1. Materials
2.2. Micro-Fibrillated Cellulose (MFC) Preparation
2.3. PVA Solution and Film Formation
2.4. Scanning Electron Microscopy (SEM)
2.5. Fourier Transform Infrared Spectroscopy (FTIR)
2.6. Thermo and Mechanical Analysis
2.7. Swelling Test
2.8. Pinhão Bioactive Compounds Release
2.9. Antibacterial Evaluation
2.10. In Vitro Cytotoxicity Assay
2.11. In Vitro Cell Migration Test
2.12. Pre-Processing of Molecules Prior to Simulation
2.13. Docking Simulation
2.14. Molecular Dynamics Simulation
3. Results and Discussions
3.1. Scanning Electron Microscopy (SEM)
3.2. Fourier Transform Infrared Spectroscopy (FTIR)
3.3. Thermal and Mechanical Analysis
3.4. Swelling Test
3.5. Drug Release
3.6. Antibacterial Evaluation
3.7. In Vitro Cytotoxicity Assay
3.8. In Vitro Cell Migration Test
3.9. Pinhão Seed Coat Component
3.10. Molecular Docking
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Appendix A
Compound | H-Bond Interactions |
---|---|
Quercetin | ARG12, ASN300, SER302, ASP301 |
Catechin | SER11 |
Oleic acid | CYS296, ASP298 |
Guaiacylglycerol | ARG12, ASP8, ASN375, ASP301, SER302 |
Campesterol | -- |
Beta-sistosterol | -- |
DONOUR | |||
---|---|---|---|
donour | acceptor | occupancy | protein |
ASN375 | QUE | 2.91% | PAC1 |
TRP306 | QUE | 2.27% | PAC1 |
GLU374 | QUE | 0.32% | PAC1 |
LYS310 | QUE | 1.29% | PAC1 |
THR94 | QUE | 1.29% | PAC1 |
LYS378 | QUE | 0.97% | PAC1 |
ACCEPTOR | |||
donour | acceptor | occupancy | protein |
QUE | ASP8 | 2.27% | PACAP |
QUE | PRO373 | 8.41% | PAC1 |
QUE | SER372 | 0.65% | PAC1 |
QUE | PHE371 | 0.65% | PAC1 |
QUE | ASN375 | 0.97% | PAC1 |
QUE | THR94 | 0.32% | PAC1 |
QUE | SER9 | 4.53% | PACAP |
QUE | GLU93 | 6.47% | PAC1 |
QUE | LYS378 | 2.27% | PAC1 |
QUE | GLU385 | 0.97% | PAC1 |
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Pinhão Seed Coat Component (mg/kg) | Effective Doses/Concentrations | |
---|---|---|
Threo+erythro-guaiacylglycerol | 54.64 | IC50 (30.2 + 1.1 and 57.3 + 1.1μg mL−1) [48] 0.91 mM—agonistic rated (%) of 4.28, 0.64 and 6.04 [49] |
Catechin | 254.51 | IC50 (0.43 μg mL−1) [50] IC50 (200; 400 and 600 μM) [51] IC50 (13.52 and 214.6 μg mL−1) [52] |
Quercetin | 70.24 | 24 h IC50 (113.65 μg mL−1) or 48 h (IC50 of IC50 (48.61 μg ml−1) [53] IC50 (1.5 μM) [54] |
9-(Z)-Hexadecenoic acid | 16 | IC50 (3.125 to 100 µM) [55] IC50 (291~228 μM) [56] |
9,12-(Z,Z)-Octadecadienoic acid | 69.66 | |
9-(Z)-Octadecenoic acid | 189.09 | |
24-Methyl-cholest-5-en-3β-ol (campesterol) | 68.78 | IC50 > 200 μM [57] 125 µM [58] |
Beta-Sitosterol | 449.72 | 16 μM [59] 90 μM [60] IC50 24.7 μM [61] |
Compound | Affinity (kcal/mol) | Estimated Ki | Ki Units | Ligand Efficiency |
---|---|---|---|---|
Catechin | −7.6 | 2.69 | uM | −0.36 |
Quercetin | −7.6 | 2.69 | uM | −0.36 |
Guyacyl | −5.8 | 56.05 | uM | −0.39 |
Oleic acid | −5.3 | 0.13 | mM | −0.27 |
Campesterol | −6.8 | 10.37 | uM | −0.23 |
Beta-sistosterol | −6.7 | 12.27 | uM | −0.22 |
Quercetin | −7.6 | 2.69 | uM | −0.36 |
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de Lima, T.A.d.M.; de Lima, G.G.; Chee, B.S.; Henn, J.G.; Cortese, Y.J.; Matos, M.; Helm, C.V.; Magalhães, W.L.E.; Nugent, M.J.D. Characterization of Gels and Films Produced from Pinhão Seed Coat Nanocellulose as a Potential Use for Wound Healing Dressings and Screening of Its Compounds towards Antitumour Effects. Polymers 2022, 14, 2776. https://doi.org/10.3390/polym14142776
de Lima TAdM, de Lima GG, Chee BS, Henn JG, Cortese YJ, Matos M, Helm CV, Magalhães WLE, Nugent MJD. Characterization of Gels and Films Produced from Pinhão Seed Coat Nanocellulose as a Potential Use for Wound Healing Dressings and Screening of Its Compounds towards Antitumour Effects. Polymers. 2022; 14(14):2776. https://doi.org/10.3390/polym14142776
Chicago/Turabian Stylede Lima, Tielidy A. de M., Gabriel Goetten de Lima, Bor Shin Chee, Jeferson G. Henn, Yvonne J. Cortese, Mailson Matos, Cristiane V. Helm, Washington L. E. Magalhães, and Michael J. D. Nugent. 2022. "Characterization of Gels and Films Produced from Pinhão Seed Coat Nanocellulose as a Potential Use for Wound Healing Dressings and Screening of Its Compounds towards Antitumour Effects" Polymers 14, no. 14: 2776. https://doi.org/10.3390/polym14142776