Title:Analysis of Inhibition Potential of Nimbin and its Analogs against NF-κB Subunits
p50 and p65: A Molecular Docking and Molecular Dynamics Study
Volume: 24
Issue: 4
Author(s): Asiya Khan, Divyam Singh, Kamran Waidha, Sandeep Sisodiya, Pushparathinam Gopinath, Showket Hussian, Pranay Tanwar and Deepshikha Pande Katare*
Affiliation:
- Centre for Medical Biotechnology, Amity Institute of Biotechnology, Amity University, Noida, Uttar Pradesh, India
Keywords:
Nimbin, p50, p65, molecular docking, simulation, natural compounds, signaling pathway.
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 in silico 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 in vitro 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.
