<i>In Silico</i> Study of Plumbagin as Potent Inhibitor of Pro-Inflammatory Molecules TNF-, NF-, and IL-17
http://www.doi.org/10.26538/tjnpr/v7i11.26
Keywords:
tumor necrosis factor, plumbagin, nuclear factor kappa beta, molecular docking, interleukin 17AAbstract
Plumbagin is a flavonoid compound with an anti-inflammatory function, but its mechanism of action has yet to be explained in detail. The anti-inflammatory effect of Plumbagin may occur because Plumbagin interferes with signaling pathways in inflammatory pathways such as cytokines and transcription factors. This study aimed to examine the potential of Plumbagin as an inhibitor for pro-inflammatory molecules using a molecular docking approach. This study docked Plumbagin into TNF-, NF-κ, and IL-17A. The free binding energy between Plumbagin- IL-17A, - TNF-, and -NF-κ were -6.04, -5.60, and -3.63 kcal/mol, respectively. The docking results suggest that Plumbagin has good binding affinities and interactions with IL-17A. These results can be used to conduct further in vitro and in vivo studies.
References
Chen L, Deng H, Cui H, Fang J, Zuo Z, Deng J, Li Y, Wang X, Zhao L. Inflammatory responses and inflammation-associated disease in organs. Oncotarget. 2018;9(6):7204–18.
Yu Y, Shen Q, Lai Y, Park SY, Ou X, Lin D, Jin M, Zhang W. Anti-inflammatory Effects of Curcumin in Microglial Cells. Front Pharmacol. 2018;9(2018).
Kulkarni AS, Dias RJ, Ghorpade VS, Mali KK. Freeze-Dried Multicomponent Inclusion Complexes of Curcumin for Enhancement of Solubility and Anti-Inflammatory Activity. Trop J Nat Prod Res. 2020;4(11):887–94.
Purwoko M, Indarto D, Purwanto B, Soetrisno S, Kariosentono H. Identification of chemical compounds in Plumbago zeylanica Linn leaves from Indonesia. Trop J Nat Prod Res. 2022;6(9):1440–2.
Purwoko M, Sentono H, Purwanto B, Indarto D. Phytochemical evaluation of Plumbago zeylanica roots from Indonesia and assessment of its plumbagin concentration. Folia Med (Plovdiv). 2022;64(1):96–102.
Panicker S, Haridasan VK. In vitro Cytotoxicity Study on U87 Cells Using Root Extracts of Plumbago Species and GC-MS Study. Pharmacogn J. 2018;10(6s):s71–6.
Dohare B, Jain B, Khare S, Jain K. Comparative Estimation of Plumbagin in Aerial and Root Part of Plumbago zeylanica Using UV-Visible Spectrophotometric. UK J Pharm Biosci. 2015;3(3):9–14.
Subramaniyan V, Paramasivam V. Potential Anti-Inflammatory Activity of Plumbago zeylanica. Asian J Pharm Clin Res. 2017;10(10):372–5.
Thanigavelan V, Venkatachalam K, Venkatachalam L, Natarajan S, Murugan PK, Savarimuthu JA. Hydroalcoholic Extract of Plumbago Zeylanica Linn root bark exhibit Analgesic and Anti-Inflammatory activities in Experimental Rat models. Am J Pharm Heal Res. 2014;2(4):219–21.
Sundari B, Telapolu S, Dwarakanath B, Thyagarajan S. Cytotoxic and Antioxidant Effects in Various Tissue Extracts of Plumbago zeylanica: Implications for Anticancer Potential. Pharmacogn J. 2017;9(5):706–12.
Ambriz-Perez DL, Leyva-Lopez N, Gutierrez-Grijalva EP, Heredia JB. Phenolic compounds: Natural alternative in inflammation treatment. A Review. Cogent Food Agric. 2016;2(1):1131412.
Petrocelli G, Marrazzo P, Bonsi L, Facchin F, Alviano F, Canaider S. Plumbagin, a Natural Compound with Several Biological Effects and Anti-Inflammatory Properties. Life. 2023;13(6):1303.
Liu T, Zhang L, Joo D, Sun S-C. NF-κB signaling in inflammation. Signal Transduct Target Ther. 2017;2(17023).
Mosca M, Hong J, Hadeler E, Hakimi M, Liao W, Bhutani T. The Role of IL-17 Cytokines in Psoriasis. Immunotargets and Therapy. Immunotargets Ther. 2021;10:409–18.
Ge Y, Huang M, Yao Y. Biology of Interleukin-17 and Its Pathophysiological Significance in Sepsis. Front Immunol. 2020;11(2020).
Jang D, Lee A-H, Shin H-Y, Song H-R, Park J-H, Kang T-B, Lee S-R, Yang S-H. The Role of Tumor Necrosis Factor Alpha (TNF-α) in Autoimmune Disease and Current TNF-α Inhibitors in Therapeutics. Int J Mol Sci. 2021;22(5):2719.
Bilgiç Ö, Sivrikaya A, Toker A, Ünlü A, Altınyazar C. Serum levels of TWEAK in patients with psoriasis vulgaris. Cytokine. 2016;77(2016):10–3.
Adegbola SO, Sahnan K, Warusavitarne J, Hart A, Tozer P. Anti-TNF Therapy in Crohn’s Disease. Int J Mol Sci. 2018;19(8):2244.
Rowaiye AB, Oni SO, Uzochukwu IC, Akpa A, Esimone CO. The Structure-Based Virtual Screening for Natural Compounds that Bind with the Activating Receptors of Natural Killer Cells. Trop J Nat Prod Res. 2021;5(1):145–64.
Daina A, Michielin O, Zoete V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep. 2017;7(42717).
Khosla G, Shukla VK, Sharma V. Characterization of Plumbagin by implying various in silico studies. Int J Health Sci (Qassim). 2022;6(S1):7252-7265.
Pinzi L, Rastelli G. Molecular Docking: Shifting Paradigms in Drug Discovery. Int J Mol Sci. 2019;20(18):4331.
Cournia Z, Allen B, Sherman W. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations. J Chem Inf Model. 2017;57(12):2911–37.
Mohanty M, Mohanty PS. Molecular docking in organic, inorganic, and hybrid systems: a tutorial review. Monatshefte für Chemie - Chem Mon. 2023;154:683–707.
Jamal MS, Parveen S, Beg MA, Suhail M, Chaudhary AGA, Damanhouri GA, Abuzenadah AM, Rehan M. Anticancer compound Plumbagin and its molecular target structural insight into the inhibitory mechanisms using computational approaches. PLoS One. 9(2):e87309.
Fu Y, Zhao J, Chen Z. Insights into the Molecular Mechanisms of Protein-Ligand Interactions by Molecular Docking and Molecular Dynamics Simulation: A Case of Oligopeptide Binding Protein. Comput Math Methods Med. 2018;2018(3502514).
Iman M, Saadabadi A, Davood A. Molecular docking analysis and molecular dynamics simulation study of ameltolide analogous as a sodium channel blocker. Turkish J Chem. 2015;39:306–16.
Published
How to Cite
Issue
Section
License
Copyright (c) 2023 Tropical Journal of Natural Product Research (TJNPR)
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
