In Silico Analysis of Curcumin's Targeted Cancer Therapy: Folate Receptor Pathways and Molecular Interaction Insights DOI Open Access

K.J. Rajimon,

Rafa Almeer, T. Pooventhiran

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 16, 2024

This study explores the therapeutic potential of curcumin (CUR) in cancer therapy, specifically examining its targeted transport through folate receptors and interaction with certain proteins breast cell lines. We employed molecular docking technique to assess binding affinities CUR 1H1Q, 1UOM, 4JDD, 5U2D MCF10A normal epithelial line protein 5UGB. Out these, CUR-1H1Q complex exhibited greatest affinity. To stability this a biological setting, we conducted dynamics simulations 1H1Q-CUR for duration 100 ns. The demonstrated an extremely stable Cα-backbone, exhibiting consistently low root mean square deviation. radius gyration measurements suggested condensed structure specific areas flexibility. simulation revealed consistent hydrogen bond between indicating robust long-lasting two molecules. results indicate that cytotoxicity on MCF7 lines is mainly affected by interactions several found these cells. Among four tested, 1H1Q has influence. high affinity curcumin, which creation complexes, seems trigger death. Curcumin's biocompatibility toxicological effects were investigated both cancerous enhanced toxicity lines, while demonstrating reduced

Language: Английский

In Silico Analysis of Curcumin's Targeted Cancer Therapy: Folate Receptor Pathways and Molecular Interaction Insights DOI Open Access

K.J. Rajimon,

Rafa Almeer, T. Pooventhiran

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 16, 2024

This study explores the therapeutic potential of curcumin (CUR) in cancer therapy, specifically examining its targeted transport through folate receptors and interaction with certain proteins breast cell lines. We employed molecular docking technique to assess binding affinities CUR 1H1Q, 1UOM, 4JDD, 5U2D MCF10A normal epithelial line protein 5UGB. Out these, CUR-1H1Q complex exhibited greatest affinity. To stability this a biological setting, we conducted dynamics simulations 1H1Q-CUR for duration 100 ns. The demonstrated an extremely stable Cα-backbone, exhibiting consistently low root mean square deviation. radius gyration measurements suggested condensed structure specific areas flexibility. simulation revealed consistent hydrogen bond between indicating robust long-lasting two molecules. results indicate that cytotoxicity on MCF7 lines is mainly affected by interactions several found these cells. Among four tested, 1H1Q has influence. high affinity curcumin, which creation complexes, seems trigger death. Curcumin's biocompatibility toxicological effects were investigated both cancerous enhanced toxicity lines, while demonstrating reduced

Language: Английский

Citations

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