Interaction of Sambiloto (Andrographis paniculata) Bioactive Compound with Milk Protein (Whey and Casein) Through Molecular Docking and Molecular Dynamics Simulation as a Basis for Encapsulation
DOI:
10.29303/jppipa.v10i7.7696Published:
2024-07-30Downloads
Abstract
This research aims for developing immune-boosting products necessary. The active ingredient in Andrographis paniculate (AP) acts as an immunostimulant which can improve the work of the immune system. The first stage of research was a collection of bioactive compounds from KnapSack database of Kanaya, Dr. Duke's Phytochemical and Ethnobotanical were compiled and selected based on the online pass results of each bioactive compound as an immunomodulator and 10 active compounds were obtained which will be continued. The second stage of research was a docking molecular between whey proteins (β-lactoglobulin and α-lactalbumin) with active compounds from AP and casein (α-Casein, β-Casein, and κ-Casein). The highest binding affinity was obtained for α-Casein with Neoandrographolide at -9.2 Kcal/mol. The results of the complex α-Casein with Neoandrographolide (CC) and α-Casein with Neoandrographolide ultraheat (CCT) support the research, namely to function α-Casein as an encapsulant well as a transporter or drug delivery of Neoandrographolide without changing the conformation of casein and disturbing its function. However, the conformation of casein will change drastically during ultraheat treatment to maintain the conformation and binding with the Neoandrographolide ligand. In addition, it supports the simulation results of single α-Casein at ultraheat temperatures which show conformational stability that is not much different from single α-casein and complexes at physiological temperatures
Keywords:
Bioactive Casein Docking Encapsulant WheyReferences
Abhinand, P. A., Shaikh, F., Bhakat, S., Radadiya, A., Bhaskar, L. V. K. S., Shah, A., & Ragunath, P. K. (2016). Insights on the structural perturbations in human MTHFR Ala222Val mutant by protein modeling and molecular dynamics. In Journal of Biomolecular Structure and Dynamics (Vol. 34, Issue 4, pp. 892–905). Taylor and Francis Ltd. https://doi.org/10.1080/07391102.2015.1057866
Bakker, H. J., & Skinner, J. L. (2010). Vibrational spectroscopy as a probe of structure and dynamics in liquid water. Chemical Reviews, 110(3), 1498–1517. https://doi.org/10.1021/cr9001879
Bell, E. W., & Zhang, Y. (2019). DockRMSD: An open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism. Journal of Cheminformatics, 11(1). https://doi.org/10.1186/s13321-019-0362-7
Bratovcic, A., & Suljagic, J. (2019). Micro- and nano-encapsulation in food industry. Croatian Journal of Food Science and Technology, 11(1), 113–121. https://doi.org/10.17508/cjfst.2019.11.1.17
Dantas, M. D. de A., Silva, M. de M., Silva, O. N., Franco, O. L., Fensterseifer, I. C. M., Tenório, H. de A., Pereira, H. J. V., Figueiredo, I. M., & Santos, J. C. C. (2020). Interactions of tetracyclines with milk allergenic protein (casein): a molecular and biological approach. Journal of Biomolecular Structure and Dynamics, 38(18), 5389–5400. https://doi.org/10.1080/07391102.2019.1702587
Han, J., Chang, Y., Britten, M., St-Gelais, D., Champagne, C. P., Fustier, P., & Lacroix, M. (2019). Interactions of phenolic compounds with milk proteins. European Food Research and Technology, 245(9), 1881–1888. https://doi.org/10.1007/s00217-019-03293-1
Hilton, G. R., Lioe, H., Stengel, F., Baldwin, A. J., & Benesch, J. L. P. (2012). Small Heat-Shock Proteins: Paramedics of the Cell (pp. 69–98). https://doi.org/10.1007/128_2012_324
Jayakumar, T., Hsieh, C. Y., Lee, J. J., & Sheu, J. R. (2013). Experimental and clinical pharmacology of andrographis paniculata and its major bioactive phytoconstituent andrographolide. In Evidence-based Complementary and Alternative Medicine (Vol. 2013). https://doi.org/10.1155/2013/846740
Jing, P., Qian, B., He, Y., Zhao, X., Zhang, J., Zhao, D., Lv, Y., & Deng, Y. (2014). Screening milk-derived antihypertensive peptides using quantitative structure activity relationship (QSAR) modelling and invitro/invivo studies on their bioactivity. International Dairy Journal, 35(1), 95–101. https://doi.org/10.1016/j.idairyj.2013.10.009
Li, M., Cui, J., Ngadi, M. O., & Ma, Y. (2015). Absorption mechanism of whey-protein-delivered curcumin using Caco-2 cell monolayers. Food Chemistry, 180, 48–54. https://doi.org/10.1016/j.foodchem.2015.01.132
Naqvi, A. A. T., Mohammad, T., Hasan, G. M., & Hassan, Md. I. (2019). Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and Structure-function Relationships. Current Topics in Medicinal Chemistry, 18(20), 1755–1768. https://doi.org/10.2174/1568026618666181025114157
Rahayu, P. P., Purwadi, Radiati, L. E., & Manab, A. (2015). Physico chemical properties of whey protein and gelatine biopolymer using tea leaf extract as crosslink materials. Current Research in Nutrition and Food Science, 3(3), 224–236. https://doi.org/10.12944/CRNFSJ.3.3.06
Rahayu, P. P., Rosyidi, D., Purwadi, & Thohari, I. (2019). Characteristics of catechin extracted from cocoa husks using microwave assisted extraction (MAE). Biodiversitas, 20(12), 3626–3631. https://doi.org/10.13057/biodiv/d201222
Tallei, T. E., Fatimawali, Yelnetty, A., Niode, N. J., Kusumawaty, D., Idroes, R., Celik, I., & Emran, T. Bin. (2024). Unveiling the immunomodulatory mechanisms of pineapple metabolites: A multi-modal computational analysis using network pharmacology, molecular docking, and molecular dynamics simulation. Journal of Advanced Biotechnology and Experimental Therapeutics, 7(1), 1–22. https://doi.org/10.5455/jabet.2024.d01
Ulvia, R., Gani, A. P., & Murwanti, R. (2023). The Role of Andrographis paniculata in Modulating the Immune Response in Cancer-Associated Chronic Inflammation, Angiogenesis, and Metastasis. Pharmaceutical Sciences, 29(1), 20–36. https://doi.org/10.34172/PS.2022.25
License
Copyright (c) 2024 Premy Puspitawati Rahayu, Manik Eirry Sawitri, Dwi Setiawan, Citra Nurma Yunita
This work is licensed under a Creative Commons Attribution 4.0 International License.
Authors who publish with Jurnal Penelitian Pendidikan IPA, agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution 4.0 International License (CC-BY License). This license allows authors to use all articles, data sets, graphics, and appendices in data mining applications, search engines, web sites, blogs, and other platforms by providing an appropriate reference. The journal allows the author(s) to hold the copyright without restrictions and will retain publishing rights without restrictions.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in Jurnal Penelitian Pendidikan IPA.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).
