ArticleJournal of molecular modeling2026
Integrated computational evaluation of flavonoids from Artemisia campestris L. as FLT3 inhibitors: molecular docking, dynamics, ADMET, DFT, and topological (ELF, LOL) insights.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextMutations in FLT3 are found in around one third of acute myeloid leukemia (AML) cases and contribute significantly to disease progression, making this kinase a key therapeutic target. In this study, flavonoids from Artemisia campestris L. were investigated as potential FLT3 inhibitors. Among the screened compounds, apigenin, chrysin, and sakuranetin showed the highest binding affinities toward FLT3, with docking scores of - 10.1, - 9.8, and - 9.9 kcal/mol, respectively, compared with - 8.7 kcal/mol for Quizartinib. molecular dynamics simulations confirmed the stability of these complexes over 600 ns. ADMET analysis indicated favorable pharmacokinetic profiles, with high intestinal absorption (93.25%, 93.76%, and 92.60%) and no predicted AMES toxicity or hepatotoxicity. DFT calculations revealed improved electronic stability and reactivity of the selected flavonoids, while ELF and MEP analyses highlighted charge distribution patterns supporting strong interactions within the FLT3 binding site. Overall, these compounds represent promising scaffolds for FLT3 inhibitor development.
methodsA multi-level computational workflow was applied to evaluate flavonoids against FLT3. Molecular docking was performed to predict binding modes and affinities. ADMET analysis assessed pharmacokinetic and toxicity properties. molecular dynamics (MD) simulations were conducted over 600 ns to evaluate structural stability and conformational behavior of protein-ligand complexes. Density Functional Theory (DFT) calculations were used to analyze electronic properties and molecular reactivity. ELF and molecular electrostatic potential (MEP) analyses were performed to characterize charge distribution and interaction regions. All computational tools and parameters are described in the main manuscript.
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