Molecular Docking of Arjuna Tree phytocompounds for Ischemic Heart Disease

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Year : 2025 | Volume :03 | Issue : 01 | Page : –
    By

    Amulya Rao T,

  1. Research Intern, Department of Bioinformatics, BioNome, Bengaluru, Karnatka, India

Abstract

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Heart disease is a serious condition that can be caused by a number of lifestyle changes and sometimes genetic problems. The primary protein component of apolipoprotein is the LDL receptor, which indicates that a reduction in LDL levels can reduce the risk of ischemic heart disease. Apolipoprotein levels are associated with increased levels of ischemic heart disease. Using ADMET analysis, drug likelihood prediction, and molecular docking, this work attempted to find natural chemicals from Terminalia arjuna that have several medicinal uses in Indian Ayurveda to prevent disease. The PDB database provided the 3D structure of the apolipoprotein, while the PubChem database provided 2D SDF format for the phytocompounds from Terminalia arjuna. The Pyrx tool was used to analyse and remove the ligands with low binding affinity, and was used for docking. BIOVIA Visualizer was used for visualization. The statistical distribution of the combinations of the protein’s backbone dihedral angles ϕ and ψ is displayed via Ramachandran plot analysis. Five chemicals from T. arjuna have been identified by molecular docking experiments as having the capacity to attach to the Apolipoprotein. Five compounds were found to have drug-like qualities based on the ADMET profile and drug likeness prediction. According to the current study, two chemicals have distinct binding affinities and may be employed as ischemic heart disease therapeutic strategies

Keywords: Apolipoprotein, CHD, Terminalia arjuna., ADMET, molecular docking, Pyrx tool

[This article belongs to International Journal of Bioinformatics and Computational Biology (ijbcb)]

How to cite this article:
Amulya Rao T. Molecular Docking of Arjuna Tree phytocompounds for Ischemic Heart Disease. International Journal of Bioinformatics and Computational Biology. 2025; 03(01):-.
How to cite this URL:
Amulya Rao T. Molecular Docking of Arjuna Tree phytocompounds for Ischemic Heart Disease. International Journal of Bioinformatics and Computational Biology. 2025; 03(01):-. Available from: https://journals.stmjournals.com/ijbcb/article=2025/view=0

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References

1. Institute of Medicine (US) Committee on Social Security Cardiovascular Disability Criteria. Cardiovascular Disability: Updating the Social Security Listings. Washington (DC): National Academies Press (US); 2010.
2. Rasmussen KL. Plasma levels of apolipoprotein E, APOE genotype and risk of dementia and ischemic heart disease: A review. Atherosclerosis. 2016 Dec;255:145-155. doi: 10.1016/j.atherosclerosis.2016.10.037. Epub 2016 Oct 20.
3. Tybjaerg-Hansen A, Steffensen R, Meinertz H, Schnohr P, Nordestgaard BG. Association of mutations in the apolipoprotein B gene with hypercholesterolemia and the risk of ischemic heart disease. N Engl J Med. 1998 May 28;338(22):1577-84. doi: 10.1056/NEJM199805283382203.
4. Rasmussen KL, Tybjærg-Hansen A, Nordestgaard BG, Frikke-Schmidt R. Plasma levels of apolipoprotein E and risk of ischemic heart disease in the general population. Atherosclerosis. 2016 Mar;246:63-70. doi: 10.1016/j.atherosclerosis.2015.12.038.
5. Amalraj A, Gopi S. Medicinal properties of Terminalia arjuna (Roxb.) Wight & Arn.: A review. J Tradit Complement Med. 2016 Mar 20;7(1):65-78. doi: 10.1016/j.jtcme.2016.02.003.
6. R.W. Mahley, S.C. Rall Jr., Type III hyperlipoproteinemia (dysbetalipoproteinemia): the role of apolipoprotein E in normal and abnormal lipoprotein metabolism, in: C.R. Scriver, A.L. Beaudet, W.S. Sly, D. Valle (Eds.), The Metabolic and Molecular Bases of Inherited Disease, eighth ed., McGraw-Hill, New York, NY, 2001, pp. 2835e2862.
7. Huang Y, Mahley RW. Apolipoprotein E: structure and function in lipid metabolism, neurobiology, and Alzheimer’s diseases. Neurobiol Dis. 2014 Dec;72 Pt A:3-12. doi: 10.1016/j.nbd.2014.08.025‌
8. Subramaniam S, Subramaniam R, Rajapandian S, Uthrapathi S, Gnanamanickam VR, Dubey GP. Anti-Atherogenic Activity of Ethanolic Fraction of Terminalia arjuna Bark on Hypercholesterolemic Rabbits. Evid Based Complement Alternat Med. 2011;2011:487916. doi: 10.1093/ecam/neq003.
9. Dwivedi S, Chopra D. Revisiting Terminalia arjuna – An Ancient Cardiovascular Drug. Journal of Traditional and Complementary Medicine 2014 Aug 18;4(4):224–31. Available from:

10. WANARASE, S., CHAVAN, S., & SHARMA, S. (2022). A MOLECULAR DOCKING STUDY: TARGETING COVID-19 (SARS-COV-2) MAIN PROTEASE USING ACTIVE PHYTOCOMPOUNDS FROM TERMINALIA ARJUNA. Innovare Journal of Medical Sciences, 10(5), 9–14. https://doi.org/10.22159/ijms.2022.v10i5.46122
11. View of COMPUTATIONAL ANALYSIS OF PHYTOCOMPOUNDS PRESENT IN LEUCAS ASPERA TO TARGET PARKINSON’S DISEASE-CAUSING ALPHA-SYNUCLEIN. Innovareacademics.in. 2025.

12. Mohanraj K, Karthikeyan BS, Vivek-Ananth RP, Chand RPB, Aparna SR, Mangalapandi P, Samal A. IMPPAT: A curated database of Indian Medicinal Plants, Phytochemistry And Therapeutics. Sci Rep. 2018 Mar 12;8(1):4329. doi: 10.1038/s41598-018-22631-z.

13. McConkey BJ, Sobolev V, Edelman M. The performance of current methods in ligand-protein docking. Current Science 2002 Oct 10;83(7).
14. Mittal L, Kumari A, Srivastava M, Singh M, Asthana S. Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach. J Biomol Struct Dyn. 2021 Jul;39(10):3662-3680. doi: 10.1080/07391102.2020.1768151.
15. Wikipedia Contributors. ADME. Wikipedia, The Free Encyclopedia; 2022. Available from: https://en.wikipedia.org/w/index. php?title=ADME&oldid=1087865915 [Last accessed on 2022 Aug 05].
16. Al Azzam KM, Negim ES, Aboul-Enein HY. ADME studies of TUG-770 (a GPR-40 inhibitor agonist) for the treatment of type 2 diabetes using SwissADME predictor: In silico study. J Appl Pharm Sci, 2022; 12(04):159–169.
17. O’Boyle, N.M., Banck, M., James, C.A. et al. Open Babel: An open chemical toolbox. J Cheminform 3, 33 (2011). https://doi.org/10.1186/1758-2946-3-33
18. Biovia, D.S. (2015) Discovery Studio Modeling Environment. Dassault Syst. Release, San Diego, 4. – References – Scientific Research Publishing Scirp.org. 2015

19. Story CM. The History of Heart Disease Healthline. Healthline Media; 2018 [cited 2025 Jan 21]. Available from: https://www.healthline.com/health/heart-disease/history

20. Xu M, Zhao J, Zhang Y, Ma X, Dai Q, Zhi H, Wang B, Wang L. Apolipoprotein E Gene Variants and Risk of Coronary Heart Disease: A Meta-Analysis. Biomed Res Int. 2016;2016:3912175. doi: 10.1155/2016/3912175.

21. TERMINALIA ARJUNA: Overview, Uses, Side Effects, Precautions, Interactions, Dosing and Reviews. Webmd.com. 2017 [cited 2025 Jan 21]. Available from: https://www.webmd.com/vitamins/ai/ingredientmono-811/terminalia-arjuna

Regular Issue Subscription Original Research
Volume 03
Issue 01
Received 27/12/2024
Accepted 20/01/2025
Published 30/01/2025
199