Molecular dynamics and free energy analysis of curcumin binding near the DNA-recognition interface of NF-κB
Vandana Kumari, Susruta Samanta · 2026
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Description
Vandana Kumari and Susruta Samanta report a 2026 computational study of curcumin, the yellow compound from turmeric, and its possible direct interaction with NF-kappaB. That protein complex switches on genes involved in inflammation, and curcumin is known to dampen its signalling, mostly through indirect routes. The pair docked curcumin onto the p50 homodimer form of NF-kappaB, using a structure from the Protein Data Bank, and focused on the region that recognizes DNA.
Docking placed curcumin near the Rel homology domain with a score of minus 6.0 kilocalories per mole. A 100-nanosecond molecular dynamics simulation then showed the bound complex holding its local contacts and fluctuating less near the binding site than the unbound protein. The complex stayed compact, with a radius of gyration between 2.50 and 2.60 nanometres. Free-energy calculations using the MM-PBSA method indicated favourable binding driven mainly by van der Waals and electrostatic forces.
Catalog record
| CREATOR | Vandana Kumari, Susruta Samanta |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 49006 |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |