Network Pharmacology and Molecular Docking Approach to Reveal the Underlying Mechanisms of Isorhamnetin in the Treatment of Lymphangitis Carcinomatosis

Year : 2023 | Volume :01 | Issue : 01 | Page : 28-45
By

Harsimran Kaur Hora

  1. Student, Department of Bioinformatics, BioNome, Bengaluru, Karnataka, India

Abstract

Objective: Lymphangitic carcinomatosis (LC) is a tumor that spreads through lung lymphatics and is most commonly seen secondary to adenocarcinoma. In the majority of cases, LC is a result of tumor cells spreading through the lymphatic system. However, approximately 20% of LC cases can be attributed to lymphangitis caused by tumors obstructing lymphatic drainage. This blockage commonly occurs near the lung hilum, where a centrally located mass can cause inflammation of the lymphatic tubules. Materials and methods: Using, Drugbank and PPI network, stitch identification of the ligands and target proteins was done. Using PyRx the ligands and proteins were docked and to identify the potential ligand, visualization of the docked complexes was done on BIOVIA. ADMET analysis was done for the same ligands to study their pharmacological properties. Results: The proteins AKT1, CYP2C8, and PTK2 were identified as target proteins expressed in LC which docked effectively with the ligand Icaritin respectively. The study’s findings indicate that the derivatives of Isorhamnetin such as Icaritin and some others like Quercetin-3′-O-phosphate, and Morin had potential benefits in the prognosis of LC. Conclusion: According to investigation findings, Isorhamnetin itself and Icaritin, Quercetin-3′-O-phosphate, and Morin could be therapeutic for treating LC.

Keywords: Lymphangitis carcinomatosis, Isorhamnetin, AKT1, CYP2C8, PTK2, Icaritin, Quercetin-3′-O-phosphate, Morin

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

How to cite this article: Harsimran Kaur Hora. Network Pharmacology and Molecular Docking Approach to Reveal the Underlying Mechanisms of Isorhamnetin in the Treatment of Lymphangitis Carcinomatosis. International Journal of Bioinformatics and Computational Biology. 2023; 01(01):28-45.
How to cite this URL: Harsimran Kaur Hora. Network Pharmacology and Molecular Docking Approach to Reveal the Underlying Mechanisms of Isorhamnetin in the Treatment of Lymphangitis Carcinomatosis. International Journal of Bioinformatics and Computational Biology. 2023; 01(01):28-45. Available from: https://journals.stmjournals.com/ijbcb/article=2023/view=104248

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References

  1. Bruce DM, Heys SD, Eremin O. Lymphangitis carcinomatosa: a literature review. Journal of the Royal College of Surgeons of Edinburgh. 1996 Feb 1;41(1):7-13.
  2. Yang SP, Lin CC. Lymphangitic carcinomatosis of the lungs: the clinical significance of its roentgenologic classification. Chest. 1972 Aug 1;62(2):179-87.
  3. Zhuang L, Liu X, Hu C, Zhang L, Jiang G, Wu J, Zheng S. Pulmonary lymphangitic carcinomatosis in liver carcinoma: a rare case report and literature review. World Journal of Surgical Oncology. 2014 Dec;12:1-5.
  4. Ajith Kumar AK, Mantri SN. Lymphangitic Carcinomatosis. Treasure Island: StatPearls Publishing. 2022.
  5. Moubax K, Wuyts W, Vandecaveye V, Prenen H. Pulmonary lymphangitic carcinomatosis as a primary manifestation of gastric carcinoma in a young adult: a case report and review of the literature. BMC Research Notes. 2012 Dec;5(1):1-6.
  6. Guddati AK, Marak CP. Pulmonary Lymphangitic Carcinomatosis due to renal cell carcinoma. Case reports in oncology. 2012;5(2):246-52.
  7. Toshima H, Ikusue T, Hisamatsu A, Kobayashi K, Shimada K. Two cases of lymphangitic carcinomatosis as the primary symptom of colorectal carcinoma that achieved complete remission using combination anti-EGFR antibody therapy. OncoTargets and therapy. 2019;12:2089.
  8. Prakash P, Kalra MK, Sharma A, Shepard JA, Digumarthy SR. FDG PET/CT in assessment of pulmonary lymphangitic carcinomatosis. American Journal of Roentgenology. 2010 Jan;194(1):231-6.
  9. Gong G, Guan YY, Zhang ZL, Rahman K, Wang SJ, Zhou S, Luan X, Zhang H. Isorhamnetin: A review of pharmacological effects. Biomedicine & Pharmacotherapy. 2020 Aug 1;128:110301.
  10. Showing Compound Isorhamnetin (FDB000604) – FooDB. Foodb.ca. Published 2020. Accessed March 21, 2023.
  11. Chemical Structure Search | DrugBank Online. Drugbank.com. Published 2023. Accessed March 21, 2023.
  12. PubChem. @pubchem. Published 2023. Accessed March 21, 2023.
  13. Yao ZJ, Dong J, Che YJ, Zhu MF, Wen M, Wang NN, Wang S, Lu AP, Cao DS. TargetNet: a web service for predicting potential drug–target interaction profiling via multi-target SAR models. Journal of computer-aided molecular design. 2016 May;30:413-24.
  14. Index-Calcnet-TargetNet. Scbdd.com. Published 2023. Accessed March 21, 2023.
  15. Uniprot.org. Published 2023. Accessed March 21, 2023.
  16. STITCH: chemical association networks. Embl.de. Published 2016. Accessed March 21, 2023. http://stitch.embl.de/
  17. Kuhn M, Szklarczyk D, Pletscher-Frankild S, Blicher TH, Von Mering C, Jensen LJ, Bork P. STITCH 4: integration of protein–chemical interactions with user data. Nucleic acids research. 2014 Jan 1;42(D1):D401-7.
  18. STRING protein-protein interaction networks. String-db.org. Published 2019. Accessed March 21, 2023. https://string-db.org/
  19. Data P. RCSB PDB: Homepage. Rcsb.org. Published 2023. Accessed March 21, 2023. https://www.rcsb.org/
  20. Ferreira LG, Dos Santos RN, Oliva G, Andricopulo AD. Molecular docking and structure-based drug design strategies. Molecules. 2015 Jul 22;20(7):13384-421.
  21. Welcome to the PyRx Website. Sourceforge.io. Published 2023. Accessed March 21, 2023. https://pyrx.sourceforge.io/
  22. Dassault Systèmes. user. Dassault Systèmes. Published March 20, 2020. Accessed March 21, 2023. https://discover.3ds.com/discovery-studio-visualizer-download
  23. Xiong G, Wu Z, Yi J, Fu L, Yang Z, Hsieh C, Yin M, Zeng X, Wu C, Lu A, Chen X. ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Research. 2021 Jul 2;49(W1):W5-14.
  24. ADMETlab 2.0. Scbdd.com. Published 2021. Accessed March 21, 2023.
  25. Klimek M. Pulmonary lymphangitis carcinomatosis: systematic review and meta-analysis of case reports, 1970-2018. Postgraduate medicine. 2019 Jul 4;131(5):309-18.
  26. Yang XJ, Xi YM, Li ZJ. Icaritin: a novel natural candidate for hematological malignancies therapy. BioMed research international. 2019 Mar 28;2019.
Regular Issue Subscription Original Research
Volume 01
Issue 01
Received March 2, 2023
Accepted March 20, 2023
Published April 25, 2023
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