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Article

Flavonoids as potential KRAS inhibitors: DFT, molecular docking, molecular dynamics simulation and ADMET analyses.

Journal of Asian natural products research - 1 Aug 2024

Prinsa, Saha Supriyo, Bulbul Md Zahidul Haque, Ozeki Yasuhiro, Alamri Mubarak A, Kawsar Sarkar M A

Abstract excerpt

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...

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Identifiers

PMID: 38647682
DOI: 10.1080/10286020.2024.2343821

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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