Author(s):
Britney Antony, Nisha R Jain, Jagadish V Kamath, Jessica Manisha Mascarenhas
Email(s):
britneyantony85@gmail.com
DOI:
10.52711/2321-5836.2025.00011 
Address:
Britney Antony*, Nisha R Jain, Jagadish V Kamath, Jessica Manisha Mascarenhas
Department of Pharmacology, Shree Devi College of Pharmacy, Mangaluru, Karnataka – 574142.
*Corresponding Author
Published In:
Volume - 17,
Issue - 1,
Year - 2025
ABSTRACT:
Plants with medicinal properties from ancient times used as an immunomodulatory agent. The plants are rich in bioactive metabolites such as alkaloids, phenolics and terpenoids that can be used to cure number of diseases. But historically, recognizing these active ingredients and their modes of action has been an arduous task. The field has undergone a revolution in computational methods in recent years. These strategies provide robust weaponries to dissect the convoluted interplay of bioactive mediators with the immune system. This review focuses on the computational approaches applied to study the immunomodulatory properties of medicinal plants. We investigate how methods such as molecular docking model the way in which these bioactive compounds bind to selected immune receptors or enzymes. Molecular dynamics simulations reveal that these complexes are highly stable and flexible, which could be a valuable feature. Also, quantitative structure-activity relationship (QSAR) modelling can be used to predict the immunomodulatory activity of new compounds from their structural features. In addition, opposing evidence is also analysed impersonating the structure-activity relationships of immunomodulatory compounds from medicinal plants. This information will be useful when scientists analyse the chemical structure of a molecule behind its influence on biological activity, which may help them discover principal functional groups involved in strengthening immune functions. This understanding makes it possible to create precision-guided, even more powerful immunomodulatory agents. Finally, this study has shown the ways in which computational methods can speed up the process of finding and creating immune-modulating medications, from medicinal plants. By utilizing these techniques researchers can streamline the process reduce costs and pave the way for treatments, for a range of immune-related conditions.
Cite this article:
Britney Antony, Nisha R Jain, Jagadish V Kamath, Jessica Manisha Mascarenhas. Review on Immunomodulatory activity of Medicinal plants by Computational Methods. Research Journal of Pharmacology and Pharmacodynamics. 2025; 17(1):69-4. doi: 10.52711/2321-5836.2025.00011
Cite(Electronic):
Britney Antony, Nisha R Jain, Jagadish V Kamath, Jessica Manisha Mascarenhas. Review on Immunomodulatory activity of Medicinal plants by Computational Methods. Research Journal of Pharmacology and Pharmacodynamics. 2025; 17(1):69-4. doi: 10.52711/2321-5836.2025.00011 Available on: https://rjppd.org/AbstractView.aspx?PID=2025-17-1-11
REFERENCE:
1. Mahamat O, Flora H, Tume C, Kamanyi A. Immunomodulatory activity of momordica charantia L.(Cucurbitaceae) leaf diethyl ether and methanol extracts on Salmonella typhi-infected mice and LPS-induced phagocytic activities of macrophages and neutrophils. Evidence-Based Complementary and Alternative Medicine. 2020; Mar 17; 2020: 1-1.
2. Mukherjee PK, Nema NK, Bhadra S, Mukherjee D, Braga FC, Matsabisa MG. Immunomodulatory leads from medicinal plants.
3. Veselovsky AV, Ivanov AS. Strategy of computer-aided drug design. Current Drug Targets-Infectious Disorders. 2003 Mar 1;3(1): 33-40.
4. Gupta RS, Roy S, Bose R, Mandal P. A Druggability study to Probe immunomodulatory Unani plants as active Inhibitors of Pseudotyped Particle Cell Entry. International Journal of Ayurvedic Medicine. 2023; 14: 3.
5. Kashid S, Suttee A, Kadam P. In Silico Prediction and Screening of Potential Immunomodulators Using Autodock Vina. InTechno-Societal 2016, International Conference on Advanced Technologies for Societal Applications 2022; Dec 9 (pp. 567-578). Cham: Springer International Publishing.
6. Tallei TE, Fatimawali F, Yelnetty A, Niode NJ, Kusumawaty D, Kepel BJ, Rahimah S, Effendi Y, Idroes R, Tumilaar SG, Mahmud S. Prediction of the activity of carbohydrate moiety of bromelain as immunomodulator using an in silico approach. InAIP Conference Proceedings 2023; May 9 (Vol. 2480, No. 1). AIP Publishing.
7. Khairy A, Ghareeb DA, Celik I, Hammoda HM, Zaatout HH, Ibrahim RS. Forecasting of potential anti-inflammatory targets of some immunomodulatory plants and their constituents using in vitro, molecular docking and network pharmacology-based analysis. Scientific Reports. 2023; Jun 12; 13(1): 9539.
8. Jain S, Prajapati H, Ganeshpurkar A, Dubey N, Singh S. Computational Insights into the interaction of Piperine with Immune Regulatory Proteins: A Docking Study.
9. Kalalo MJ, Simanjuntak SB, Hebber TA, Kepel BJ, Tallei TE. Immunomodulatory potential of bioactive compounds of betel leaf extract targeting COVID-19 immunological human host proteins: An in silico study. Journal of Applied Pharmaceutical Science. 2022; Feb 5; 12(2): 075-88.
10. Rahardhian Mr, Susilawati Y, Musfiroh I, Maya R, Muchtaridi F, Sumiwi S. In Silico Study of Bioactive Compounds from Sungkai (Peronema canescens) as Immunomodulator. International Journal of Applied Pharmaceutics. 2022: 135-41.
11. Kashid S, Suttee A, Kadam P, Khatik GL, Kasarla R. AN IN-Silico Studies for Immunomodulatory Potential of Phytoconstituents from A Naturally Occurring Herb Nigella Sativa. Pharmacophore. 2022; Sep 1; 13(5).
12. Pasala PK, Reddy LS, Silvia N, Reddy YD, Sampath A, Dorababu N, Mulukuri NS, Kumar KS, Chandana MS, Chetty CM, Bendale AR. Molecular docking and in vivo immunomodulatory activity of Albizia procera bark on doxorubicin induced immunosuppressive rats. Journal of King Saud University-Science. 2022; Apr 1; 34(3): 101828.
13. Ma’ruf NQ, Hotmian E, Tania AD, Antasionasti I, Fatimawali F, Tallei TE. In silico analysis of the interactions of Clitoria ternatea (L.) bioactive compounds against multiple immunomodulatory receptors. InAIP Conference Proceedings 2022; Aug 18 (Vol. 2638, No. 1). AIP Publishing.
14. Jiang W, Ren K, Yang Z, Fang Z, Li Y, Xiang X, Song Y. Purification, Identification and Molecular Docking of Immunomodulatory Peptides from the Heads of Litopenaeus vannamei. Foods. 2022; Oct 21; 11(20): 3309.
15. Schepetkin IA, Özek G, Özek T, Kirpotina LN, Khlebnikov AI, Quinn MT. Chemical composition and immunomodulatory activity of essential oils from Rhododendron albiflorum. Molecules. 2021; Jun 15; 26(12): 3652.
16. Özek G, Schepetkin IA, Yermagambetova M, Özek T, Kirpotina LN, Almerekova SS, Abugalieva SI, Khlebnikov AI, Quinn MT. Innate immunomodulatory activity of cedrol, a component of essential oils isolated from Juniperus species. Molecules. 2021; Dec 16; 26(24): 7644.
17. Fortuna Dwiningsih IY. Immunomodulator From Andrographis Paniculata In Silico Approach Through Docking Análysis And Admet Predictions. NVEO-Natural Volatiles & Essential Oils Journal| NVEO. 2021; Dec 24: 14940-8.
18. Rowaiye AB, Oni S, Uzochukwu IC, Akpa A, Esimone CO. The Structure-Based Virtual Screening for Natural Compounds that Bind with the Activating Receptors of Natural Killer Cells. bioRxiv. 2020; Jun 20: 2020-06.
19. Noor H, Ikram A, Rathinavel T, Kumarasamy S, Nasir Iqbal M, Bashir Z. Immunomodulatory and anti-cytokine therapeutic potential of curcumin and its derivatives for treating COVID-19–a computational modeling. Journal of Biomolecular Structure and Dynamics. 2022; Jul 21; 40(13): 5769-84.
20. Waghulde S, Parmar P, Mule J, Pashte D, Patil B, Modhale N, Gorde N, Kharche A, Kale M. Lead finding from plant Cymbopogon citratus with Immunomodulator Potentials through in silico methods. Chemistry Proceedings. 2020; Nov 14; 3(1).
21. Khan SL, Siddiqui FA. Beta-sitosterol: as immunostimulant, antioxidant and inhibitor of SARS-CoV-2 spike glycoprotein. Archives of Pharmacology and Therapeutics. 2020; Sep 10; 2(1): 12-6.
22. Gupta CL, Khan MB, Ampasala DR, Akhtar S, Dwivedi UN, Bajpai P. Pharmacophore-based virtual screening approach for identification of potent natural modulatory compounds of human Toll-like receptor 7. Journal of Biomolecular Structure and Dynamics. 2019 Jan 21.
23. Wang Y, Hu B, Peng Y, Xiong X, Jing W, Wang J, Gao H. In silico exploration of the molecular mechanism of cassane diterpenoids on anti-inflammatory and immunomodulatory activity. Journal of Chemical Information and Modeling. 2019; Feb 25; 59(5): 2309-23.
24. Bao DP, Bai R, Gao YN, Wu Y, Wang Y. Computational insights into the molecular mechanism of the high immunomodulatory activity of LZ-8 protein isolated from the Lingzhi or Reishi medicinal mushroom Ganoderma lucidum (Agaricomycetes). International Journal of Medicinal Mushrooms. 2018; 20(6).
25. Ganeshpurkar A, Saluja A. In silico interaction of hesperidin with some immunomodulatory targets: A docking analysis. Indian Journal of Biochemistry and Biophysics (IJBB). 2019; Aug 26; 56(1): 28-33.
26. Agarwal M, Ambwani S. Exploring the immunomodulatory potential of niaziminin B found in Moringa oliefera Lam. in chicken through in silico modeling and molecular docking studies. Bulletin of Environment, Pharmacology and Life Sciences. 2018 Oct 11; 7(11): 32-6.
28. Maurya A, Khan F, Bawankule DU, Yadav DK, Srivastava SK. QSAR, docking and in vivo studies for immunomodulatory activity of isolated triterpenoids from Eucalyptus tereticornis and Gentiana kurroo. European Journal of Pharmaceutical Sciences. 2012; Aug 30; 47(1): 152-61.
29. Mesaik MA, Jabeen A, Halim SA, Begum A, Khalid AS, Asif M, Fatima B, Ul‐Haq Z, Choudhary MI. In silico and in vitro immunomodulatory studies on compounds of Lindelofia stylosa. Chemical Biology & Drug Design. 2012; Mar; 79(3): 290-9.
30. Yadav DK, Khan F, Negi AS. Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity. Journal of Molecular Modeling. 2012; Jun; 18: 2513-25
31. Yadav DK, Meena A, Srivastava A, Chanda D, Khan F, Chattopadhyay SK. Development of QSAR model for immunomodulatory activity of natural coumarinolignoids. Drug Design, Development and Therapy. 2010; Sep 7: 173-86.