Exploring Oroxylum indicum Phytochemicals as VEGFR-2 Inhibitors: A Molecular Docking Approach for Cancer Management

Year : 2025 | Volume : 03 | Issue : 02 | Page : 48 62
    By

    N.G. Prathikshaa,

  1. Student, Department of Biotechnology, NMAM Institute of Technology, Nitte University, Karkala, Karnataka, India

Abstract

Cancer is still a major health problem around the world and is one of the top causes of death. A protein called VEGFR-2 (vascular endothelial growth factor receptor 2) is important because it helps blood vessels grow by supporting the survival, movement, and growth of certain cells. This process is essential for tumors to grow and spread to other parts of the body. This study focused on evaluating the binding energy of phytochemicals from Oroxylum indicum with VEGFR-2 using computational techniques. Molecular docking was conducted via PyRx, a virtual screening tool, to analyze ligand-protein interactions. The data and molecular structures of the plant-based compounds and target proteins were obtained from databases like IMPPAT (Indian Medicinal Plants, Phytochemistry and Therapeutics) and PubChem. Protein structure validation was performed using tools, such as Protein Data Bank (PDB) Sum and BIOVIA Discovery Studio. The pharmacological properties of the ligands were assessed using ADME filters to determine their drug-like characteristics and therapeutic viability. Docking results identified Apigenin 7,4′-dimethyl ether, Biochanin A, Chrysin, Flavone (5,7-dihydroxy-6-methoxy), Hispidulin, Oroxylin A, and Prunetin, as ligands with the lowest binding energies to VEGFR-2. These plant-based compounds show promise as effective blockers of growth factor receptors, which are known to play a key role in the development and spread of cancer. While these findings suggest their suitability as candidates for cancer treatment and suppression, further in vitro investigations are essential to confirm their efficacy.

Keywords: VEGFR-2 inhibition, Oroxylum indicum, phytochemicals, molecular docking, tumor angiogenesis, cancer therapeutics

[This article belongs to International Journal of Cell Biology and Cellular Functions ]

How to cite this article:
N.G. Prathikshaa. Exploring Oroxylum indicum Phytochemicals as VEGFR-2 Inhibitors: A Molecular Docking Approach for Cancer Management. International Journal of Cell Biology and Cellular Functions. 2025; 03(02):48-62.
How to cite this URL:
N.G. Prathikshaa. Exploring Oroxylum indicum Phytochemicals as VEGFR-2 Inhibitors: A Molecular Docking Approach for Cancer Management. International Journal of Cell Biology and Cellular Functions. 2025; 03(02):48-62. Available from: https://journals.stmjournals.com/ijcbcf/article=2025/view=229191


References

  1. Sharma A, Verma SK, Kant R, Sharma S. Cancer: Pathology of the century act as big killers: A disease with uncontrolled division of cells. J Pharmacogn Phytochem. 2025;14(1):272–5. Available from: http://dx.doi.org/10.22271/phyto.2025.v14.i1d.15245.
  2. Sung H, Ferlay J, Siegel RL, Laversanne M, Soerjomataram I, Jemal A, et al. Global cancer statistics 2020: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries. CA Cancer J Clin. 2021;71(3):209–49. Available from:

http://dx.doi.org/10.3322/caac.21660.

  1. Sharman R, Harris Z, Ernst B, Mussallem D, Larsen A, Gowin K. Lifestyle factors and cancer: A narrative review. Mayo Clin Proc Innov Qual Outcomes. 2024;8(2):166–83. Available from: http://dx.doi.org/10.1016/j.mayocpiqo.2024.01.004.
  2. Raphela-Choma PP, Choene MS, Motadi LR. Molecular mechanism of angiogenesis in colorectal cancer. Gene Rep. 2025;34:102163. Available from: http://dx.doi.org/10.1016/j.genrep
    .2025.102163.
  3. Ionescu C, Oprea B, Ciobanu G, Georgescu M, Bică R, Mateescu G-O, et al. The angiogenic balance and its implications in cancer and cardiovascular diseases: An overview. Medicina (Kaunas). 2022;58(7):903. Available from: http://dx.doi.org/10.3390/medicina58070903.
  4. Liu ZL, Chen HH, Zheng LL, Sun LP, Shi L. Angiogenic signaling pathways and anti-angiogenic therapy for cancer. Signal Transduct Target Ther. 2023;8(1):1–22. Available from: http://dx.doi.org/10.1038/s41392-023-01460-1.
  5. Modi SJ, Kulkarni VM. Vascular endothelial growth factor receptor (VEGFR-2)/KDR inhibitors: Medicinal chemistry perspective. Med Drug Discov. 2019;2:100009. Available from: http://dx.doi.org/10.1016/j.medidd.2019.100009.
  6. Wang X, Bove AM, Simone G, Ma B. Molecular bases of VEGFR-2-mediated physiological function and pathological role. Front Cell Dev Biol. 2020;8:599281. Available from: http://dx.doi.org/10.3389/fcell.2020.599281.
  7. Melincovici CS, Boşca AB, Şuşman S, Mărginean M, Mihu C, Istrate M, et al. Vascular endothelial growth factor (VEGF) – key factor in normal and pathological angiogenesis. Rom J Morphol Embryol. 2018;59(2):455–67.
  8. Lungu CN, Mangalagiu II, Gurau G, Mehedinti MC. Variations of VEGFR2 chemical space: Stimulator and inhibitory peptides. Int J Mol Sci. 2024;25(14):7787. Available from: http://dx.doi.org/10.3390/ijms25147787.
  9. Huang J, Zhang X, Tang Q, Zhang F, Li Y, Feng Z, et al. Prognostic significance and potential therapeutic target of VEGFR2 in hepatocellular carcinoma. J Clin Pathol. 2011;64(4):343–8. Available from: http://dx.doi.org/10.1136/jcp.2010.085142.
  10. Chaudhary AK, Harminder, Singh V. A Review on the taxonomy, ethnobotany, chemistry and pharmacology of Oroxylum indicum Vent. Indian J Pharm Sci. 2011;73(5):483–90. Available from: http://dx.doi.org/10.4103/0250-474x.98981.
  11. Sharmila KP, Shetty SS, Kumari S, Harishkumar M, Prabhu A, Bhandary BS. Oroxylum indicum stem bark extract exerts antitumor potential against Ehrlich’s ascites carcinoma in Swiss albino mice. Biomed (Trivandrum). 2022;42(4):686–92. Available from: http://dx.doi.org/10.51248/.v42i4.1559.
  12. Jagetia GC. A review on the medicinal and pharmacological properties of traditional ethnomedicinal plant Sonapatha, Oroxylum indicum. Sinusitis. 2021;5(1):71–89. Available from: http://dx.doi.org/10.3390/sinusitis5010009.
  13. Muslikh FA, Samudra RR, Ma’arif B, Ulhaq ZS, Hardjono S, Agil M. In silico molecular docking and ADMET analysis for drug development of phytoestrogens compound with its evaluation of neurodegenerative diseases. Borneo J Pharm. 2022;5(4):357–66. Available from: http://dx.doi.org/10.33084/bjop.v5i4.3801.
  14. Afriza D, Orienty FN, Ayu WP. Molecular docking analysis of the interactions between MMP-9 protein and four coumarin compounds (nordentatin, dentatin, calusenidin and xanthoxyletin). J Int Dent Med Res. 2020;13(4):1286–92.
  15. Sobolev OV, Afonine PV, Moriarty NW, Hekkelman ML, Joosten RP, Perrakis A, et al. A global Ramachandran score identifies protein structures with unlikely stereochemistry. Structure. 2020;28(11):1249–58.e2. Available from: http://dx.doi.org/10.1016/j.str.2020.08.005.
  16. Park SW, Lee BH, Song SH, Kim MK. Revisiting the Ramachandran plot based on statistical analysis of static and dynamic characteristics of protein structures. J Struct Biol. 2023;215(1):107939. Available from: http://dx.doi.org/10.1016/j.jsb.2023.107939.
  17. Kyte J, Doolittle RF. A simple method for displaying the hydropathic character of a protein. J Mol Biol. 1982;157(1):105–32. Available from: http://dx.doi.org/10.1016/0022-2836(82)90515–0
  18. Nazeerulla F. Molecular docking and interaction of coumarin derivatives as inhibitors of growth factor receptors. Innovare J Med Sci. 2023;11(2):20–30. Available from: https://doi.org/10.22159/ijms.2023.v11i2.47145.
  19. Gupta PS, Banerjee S, Mondal S, Mondal B, Bandyopadhyay AK. An insight into the structure and function of chalcone synthase from sequence of Solanum tuberosum. J Adv Bioinform Appl Res. 2014;5(1):8–22.
  20. Chhetri SP, Bhandari VS, Maharjan R, Lamichhane TR. Identification of lead inhibitors for 3CLpro of SARS-CoV-2 target using machine learning based virtual screening, ADMET analysis, molecular docking and molecular dynamics simulations. RSC Adv. 2024;14(40):29683–92.
  21. Azmal M, Hossen MS, Shohan MN, Taqui R, Malik A, Ghosh A. A computational approach to identify phytochemicals as potential inhibitor of acetylcholinesterase: Molecular docking, ADME profiling and molecular dynamics simulations. PLoS One. 2024;19(6):e0304490.
  22. Salimi A, Lim JH, Jang JH, Lee JY. The use of machine learning modeling, virtual screening, molecular docking, and molecular dynamics simulations to identify potential VEGFR2 kinase inhibitors. Sci Rep. 2022;12(1):1–14. Available from: http://dx.doi.org/10.1038/s41598-022-22992-6.
  23. Devery AM, Wadekar R, Bokobza SM, Weber AM, Jiang Y, Ryan AJ. Vascular endothelial growth factor directly stimulates tumour cell proliferation in non-small cell lung cancer. Int J Oncol. 2015;47(3):849–56. Available from: http://dx.doi.org/10.3892/ijo.2015.3082.
  24. Dinda B, SilSarma I, Dinda M, Rudrapaul P. Oroxylum indicum (L.) Kurz, an important Asian traditional medicine: From traditional uses to scientific data for its commercial exploitation. J Ethnopharmacol. 2015;161:255–78. Available from: http://dx.doi.org/10.1016/j.jep.2014.12.027.
  25. Chiraatthakit B, Dunkunthod B, Suksaweang S, Eumkeb G. Antiproliferative, antiangiogenic, and antimigrastatic effects of Oroxylum indicum (L.) Kurz extract on breast cancer cell. Evid Based Complement Alternat Med. 2023;2023:6602524. Available from: http://dx.doi.org/10.1155/2023/6602524.
  26. Yao Y, Zhou Y, Liu L, Xu Y, Chen Q, Wang Y, et al. Nanoparticle-based drug delivery in cancer therapy and its role in overcoming drug resistance. Front Mol Biosci. 2020;7:193. Available from: http://dx.doi.org/10.3389/fmolb.2020.00193.
Regular Issue Subscription Original Research
Volume 03
Issue 02
Received 16/05/2025
Accepted 09/07/2025
Published 23/08/2025
Publication Time 99 Days
63

Login


My IP

PlumX Metrics