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2000
Volume 24, Issue 4
  • ISSN: 1871-5206
  • E-ISSN: 1875-5992

Abstract

Background: Cancer remains the major cause of morbidity and mortality. The nuclear factor kappa-B (NF-ΚB) plays an indispensable role in cancer cell proliferation and drug resistance. The role of NF-ΚB is not only limited to tumor cell proliferation and suppression of apoptotic genes but it also induces EMT transition responsible for metastasis. Inhibition of the NF-ΚB pathway in cancer cells by herbal derivatives makes it a favorable yet promising target for cancer therapeutics. Aim: The purpose of the study is to explore the inhibition potential of Nimbin and its analogs against NF-ΚB subunits p50 and p65. Methods: In the present study, an herbal compound Nimbin and its derivative analogs were investigated to examine their impact on the p50 and p65 subunits of the NF-ΚB signaling pathway using tools, namely molecular docking and simulation. Results: The molecular docking analysis revealed that Nimbin and its analogs may bind to p50 and p65 subunits with dG bind values ranging from -33.23 to -50.49 Kcal/mol. Interestingly, molecular dynamic simulation for the NO5-p65 complex displayed a stable conformation and convergence when compared to the NO4-p50 complex. Conclusion: These results indicate that NO5 may have a potential inhibitory effect against NF-ΚB subunit p65, which needs to be further validated in and in vivo systems. Also, the results obtained emphasize and pave the way for exploring the Nimbin scaffold against NF-ΚB inhibition for cancer therapeutics.

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/content/journals/acamc/10.2174/1871520623666230908101204
2024-02-01
2025-07-11
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/content/journals/acamc/10.2174/1871520623666230908101204
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  • Article Type:
    Research Article
Keyword(s): molecular docking; natural compounds; Nimbin; p50; p65; signaling pathway; simulation
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