In Silico Exploration of Podophyllum Hexandrum-Derived Phytocompounds as Potential Therapeutics Against Small Cell Lung Cancer (SCLC): A Molecular Docking Approach

Year : 2025 | Volume : 03 | Issue : 01 | Page : 1-11
    By

    Akanksha Kriti,

  1. Research Scholar, Department of Bioinformatics, BioNome Pvt Ltd, Bangalore, Karnatka, India

Abstract

Small Cell Lung Cancer (SCLC) is a fast-growing and aggressive type of lung cancer that spreads quickly strongly associated with smoking. It is characterized by symptoms, such as persistent cough, breathing difficulties, or hoarseness, though it can sometimes be asymptomatic which makes early detection challenging. The tumor suppressor gene TP53 is critical in regulating the cell cycle and preventing uncontrolled cell division. Mutations in TP53 result in the loss of its tumor-suppressing function, facilitating the development and progression of cancers like SCLC. Podophyllum hexandrum (PH), a medicinal plant known for its anticancer properties, has demonstrated significant therapeutic potential in inhibiting tumor growth and progression. PubChem is a primary resource for obtaining information and molecular structures of the phytocompounds. Various other tools were utilized to perform pharmacological assessments, particularly analyzing the ADME properties of these compounds. ProTox-II is a tool employed for toxicity prediction, ensuring the safety and efficacy of the identified compounds. This study explores the ability of phytocompounds derived from PH to target TP53 mutations in SCLC through molecular docking analysis. Molecular docking provides a computational approach to identify potential drug candidates by estimating how strongly they interact with target proteins. Using PyRx and BIOVIA, molecular. docking revealed that specific phytocompounds from PH demonstrated strong binding affinities as antagonists against mutated TP53, a key factor in SCLC progression. These findings highlight the significant potential for developing effective drug candidates to target SCLC, offering a promising path for therapeutic development. This study will focus on computational drug discovery, facilitating faster drug candidate identification, cost and time reduction, and optimization prior to experimental testing.

Keywords: Small cell lung cancer, podophyllum hexandrum, molecular docking, in silico analysis, TP53 gene

[This article belongs to International Journal of Molecular Biotechnological Research ]

How to cite this article:
Akanksha Kriti. In Silico Exploration of Podophyllum Hexandrum-Derived Phytocompounds as Potential Therapeutics Against Small Cell Lung Cancer (SCLC): A Molecular Docking Approach. International Journal of Molecular Biotechnological Research. 2025; 03(01):1-11.
How to cite this URL:
Akanksha Kriti. In Silico Exploration of Podophyllum Hexandrum-Derived Phytocompounds as Potential Therapeutics Against Small Cell Lung Cancer (SCLC): A Molecular Docking Approach. International Journal of Molecular Biotechnological Research. 2025; 03(01):1-11. Available from: https://journals.stmjournals.com/ijmbr/article=2025/view=202288



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References

  1. Rudin CM, Brambilla E, Faivre-Finn C, Sage J. Small-cell lung cancer. Nat Rev Dis Primers. 2021 Jan 14;7:3. Available from: http://doi.org/10.1038/s41572-020-00231-9
  2. Teicher BA. Targets in small cell lung cancer. Biochem Pharmacol. 2014 Jan 15;87(2):211–9. Available from: http://doi.org/ 10.1016/j.bcp.2013.09.014. Epub 2013 Sep 30.
  3. Mamdani H, Induru R, Jalal SI. Novel therapies in small cell lung cancer. Transl Lung Cancer Res. 2015 Oct;4(5):533–44. Available from: http://doi.org/10.3978/j.issn.2218-6751.2015.07.20. PMID: 26629422; PMCID: PMC4630526.
  4. Jin Y, Wu Y, Reuben A, Zhu L, Gay CM, Wu Q, et al. Single-cell and spatial proteo-transcriptomic profiling reveals immune infiltration heterogeneity associated with neuroendocrine features in small cell lung cancer. Cell Discov. 2024 Sep 4;10(1):93. Available from: http://doi.org/10.1038/s41421-024-00703-x. PMID: 39231924; PMCID: PMC11375181.
  5. Chaudhary P, Janmeda P, Pareek A, Chuturgoon AA, Sharma R, Pareek A. Etiology of lung carcinoma and treatment through medicinal plants, marine plants and green synthesized nanoparticles: A comprehensive review. Biomed Pharmacother. 2024 Apr;173:116294. Available online: 2024 Feb 23.
  6. Wang Y, Zou S, Zhao Z, Liu P, Ke C, Xu S. New insights into small-cell lung cancer development and therapy. Cell Biol Int. 2020 Aug;44(8):1564–76. Available from: http://doi.org/10.1002/cbin.11359. Epub 2020 Apr 18. PMID: 32281704; PMCID: PMC7496722.
  7. Zhang B, Birer SR, Dvorkin M, Shruti J, Byers L. New therapies and biomarkers: Are we ready for personalized treatment in small cell lung cancer? Am Soc Clin Oncol Educ Book. 2021 Mar;41:1–10. Available from: http://doi.org/10.1200/EDBK_320673. PMID: 33979194.
  8. Megyesfalvi Z, Gay CM, Popper H, Pirker R, Ostoros G, Heeke S, et al. Clinical insights into small cell lung cancer: Tumor heterogeneity, diagnosis, therapy, and future directions. CA Cancer J Clin. 2023 Nov–Dec;73(6):620–52. Available from: http://doi.org/10.3322/caac.21785. Epub 2023 Jun 17. PMID: 37329269.
  9. Pate SR, Das M. Small cell lung cancer: Emerging targets and strategies for precision therapy. Cancers (Basel). 2023 Aug 8;15(16):4016. Available from: http://doi.org/10.3390/cancers154016. PMID: 37627044; PMCID: PMC10452729.
  10. Solta A, Ernhofer B, Boettiger K, Megyesfalvi Z, Heeke S, Hoda MA, et al. Small cells – big issues: Biological implications and preclinical advancements in small cell lung cancer. Mol Cancer. 2024 Feb 24;23(1):41. Available from: http://doi.org/ 10.1186/s12943-024-01953-9
  11. Caliman E, Fancelli S, Petroni G, Michelet MRG, Cosso F, Ottanelli C, et al. Challenges in the treatment of small cell lung cancer in the era of immunotherapy and molecular classification. Mol Cancer. 2024 Feb 24;23(1):41. Available from: http://doi.org/1186/s12943-024-01953-9. PMID: 38395864; PMCID: PMC10893629.
  12. Kumar J, Sandal P, Singh A, Kumar A, Arya V, Devi R, et al. Conservation status, anticancer compounds and pharmacological aspects of Podophyllum hexandrum Royle: A review. Indian J Ecol. 2022 Jul;49(3(SI)):1096–1102. Available from: http://doi.org/55362/IJE/2022/3637
  13. Chaurasia OP, Ballabh B, Tayade A, Kumar R, Kumar GP, Singh SB. Podophyllum: An endangered and anticancerous medicinal plant–An overview. Indian J Tradit Knowl. 2012 Apr;11(2):234–241.
  14. Anand U, Biswas P, Kumar V, Ray D, Ray P, Loake VIP, et al. Podophyllum hexandrum and its active constituents: Novel radioprotectants. Biomed Pharmacother. 2022 Feb;146:112555. doi: 10.1016/j.biopha.2021.112555. Epub 2021 Dec 23.
  15. Feng H, Chen G, Zhang Y, Guo M. Potential anti-proliferative, anti-inflammatory, and anti-viral components from Sinopodophyllum hexandrum explored using bio-affinity ultrafiltration with multiple drug targets. Biomed Pharmacother. 2022 Feb;146:112555. doi: 10.1016/j.biopha.2021.112555. Epub 2021 Dec 23.
Regular Issue Subscription Original Research
Volume 03
Issue 01
Received 27/12/2024
Accepted 07/02/2025
Published 28/02/2025
Publication Time 63 Days
Total Visits: 72


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