Flavonoids as potential KRAS inhibitors: DFT, molecular docking, molecular dynamics simulation and ADMET analyses.
PMID 38647682 | DOI 10.1080/10286020.2024.2343821 · Journal of Asian natural products research · 2024 · View on PubMed ↗
KRAS mutations linked with cancer. Flavonoids were docked against KRAS G12C and G12D receptors. Abyssinone III, alpha naphthoflavone, beta naphthoflavone, abyssinone I, abyssinone II and beta naphthoflavone, genistin, daidzin showed good docking scores against KRAS G12C and G12D receptors, respectively. The MD simulation data revealed that Rg, RMSD, RMSF, and SASA values were within acceptable limits. Alpha and beta naphthoflavone showed good binding energies with KRAS G12C and G12D receptors. DFT and MEP analysis highlighted the nucleophilic and electrophilic zones of best-docked flavonoids. A novel avenue for the control of KRAS G12C and G12D mutations is made possible by flavonoids.
Validated evidence
| Type | Entity | Source evidence | Confidence | Extractor |
|---|---|---|---|---|
| gene | KRAS | “Flavonoids as potential KRAS inhibitors: DFT, molecular docking, molecular dynamics simulation and ADMET analyses.” | 0.98 | hgnc_dict_v1 |
| variant | G12C | “A novel avenue for the control of KRAS G12C and G12D mutations is made possible by flavonoids.” | 0.82 | literature_variant_regex_v2 |
| variant | G12D | “A novel avenue for the control of KRAS G12C and G12D mutations is made possible by flavonoids.” | 0.82 | literature_variant_regex_v2 |