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Abstract

Abstract The tumor necrosis factor (TNF) superfamily consists of cytokines that play a role in fundamental biological functions such as cell cycle regulation, proliferation, cell death, and inflammatory responses. In this study, computational pharmacology and molecular interaction analyses were conducted on natural compounds with anticancer and anti-inflammatory properties. The compounds were evaluated for their pharmacokinetic properties and receptor binding affinities, and boswellic acid and berberine were identified as promising candidates. Molecular docking, dynamics simulations, and free energy calculations indicated that boswellic acid may form strong and stable interactions with TNFR1, TNFR2, and CD95, while berberine showed significant affinity to CD40. Binding free energy and interaction analyses suggested that specific receptor domains—particularly cysteine-rich domains 2 and 3—play a central role in stabilizing the ligand–receptor complexes. Taken together, these findings support the potential utilization of boswellic acid and berberine in the design of novel dual agents with both anti-inflammatory and anticancer activities.

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