In Silico Target Prediction Of 6-Gingerol And Similar Compounds As Potential Anticancer Agents

Yıl 2024, , 1 - 18, 26.03.2024

Nour Osama Al-massrı , Enise Ece Gurdal , Gulcin Tugcu

https://doi.org/10.55262/fabadeczacilik.1340872

Öz

Ginger (Zingiber officinale Roscoe) has been widely recognized for its culinary and medicinal applications; however, its potential anticancer activity remains understudied. This research aimed to identify novel lead compounds exhibiting high bioavailability and low toxicity, akin to 6-gingerol, through an in silico screening approach using ChemMine Tools depending on the PubChem fingerprints. The screened compounds were further analyzed using target fishing servers to identify putative kinase targets. Molecular docking studies were conducted on selected kinases including BRAF, JAK1/2, ERK1(MAPK3), and p38γ. Computational analysis was performed to evaluate the pharmacokinetics, drug-likeness, and toxicity profiles of the compounds, shedding light on their safety and bioavailability. Notably, the following compounds exhibited promising anticancer potential: 6-gingerol, vanylglycol, vanillylmandelic acid, L-(+)-vanilmandelic acid, dehydrozingerone, 2-methoxyestrone, methylvanillate, dihydroconiferyl aldehyde, pratensein, acetovanillone, acetosyringone, licochalcone B, isoferulic acid, curcumin PE, and coniferaldehyde. These findings suggest that these compounds warrant further investigation as potential candidates for anti-cancer therapies and should be considered for future lead optimization studies.

Anahtar Kelimeler

6-gingerol, anticancer, chemical similarity, computational toxicity, molecular docking, pharmacokinetics, target fishing

Kaynakça

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