ArticleCurrent issues in molecular biology2023
Identification of Dietary Bioflavonoids as Potential Inhibitors against KRAS G12D Mutant-Novel Insights from Computer-Aided Drug Discovery.
Article in Current issues in molecular biology, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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17 citing papers in PubMed.
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- In Silico Profiling of Phytochemicals for Modulating Amyloid Beta-Mediated Immune Regulation and Neuroinflammation in Alzheimer's Disease.ACS omega · 2026Article
- Chemico-biological evaluation of carpachromene against key antimicrobial protein targets: an integratedFrontiers in pharmacology · 2026Article
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- Repurposing DPP-4 inhibitors as anticancer agents in KRAS-mutated pancreatic ductal adenocarcinoma.BMC pharmacology & toxicology · 2025Article
- Molecular screening of natural compounds targeting KRAS(G12C): a multi-parametric strategy against acute lymphoblastic leukemia.Journal of enzyme inhibition and medicinal chemistry · 2025Article
- Identification of KRAS mutants (G12C, G12D, and G12V) inhibitors.Future medicinal chemistry · 2025Article
- Recent advances and challenges in colorectal cancer: From molecular research to treatment.World journal of gastroenterology · 2025Review
- Evolution of computational techniques against various KRAS mutants in search for therapeutic drugs: a review article.Cancer chemotherapy and pharmacology · 2025Review
- Synergistic anticancer effects of camptothecin and sotorasib inFrontiers in pharmacology · 2025Article
- Formulation and characterization of antibiotic drug loaded aquasome for the topical application.Future science OA · 2024Article
- Design and development of dual targeting CAR protein for the development of CAR T-cell therapy against KRAS mutated pancreatic ductal adenocarcinoma using computational approaches.Discover oncology · 2024Article
- A green one-pot synthetic protocol of hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one derivatives: molecular docking, ADMET, anticancer and antimicrobial studies.Molecular diversity · 2024Article
- Liver X Receptors (LXRs) in cancer-an Eagle's view on molecular insights and therapeutic opportunities.Frontiers in cell and developmental biology · 2024Review
- Exploring the Therapeutic Potential ofCurrent drug discovery technologies · 2024Article
- Article
- Reverse vaccinology and immunoinformatics approaches to design multi-epitope based vaccine against oncogenic KRAS.Medical oncology (Northwood, London, England) · 2023Article
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6 authors.
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Abstract
The KRAS G12D mutation is very frequent in many cancers, such as pancreatic, colon and lung, and has remained undruggable for the past three decades, due to its smooth surface and lack of suitable pockets. Recent small pieces of evidence suggest that targeting the switch I/II of KRAS G12D mutant could be an efficient strategy. Therefore, in the present study, we targeted the switch I (residues 25-40) and switch II (residues 57-76) regions of KRAS G12D with dietary bioflavonoids in comparison with the reference KRAS SI/II inhibitor BI-2852. Initially, we screened 925 bioflavonoids based on drug-likeness properties, and ADME properties and selected 514 bioflavonoids for further studies. Molecular docking resulted in four lead bioflavonoids, namely 5-Dehydroxyparatocarpin K (L1), Carpachromene (L2), Sanggenone H (L3), and Kuwanol C (L4) with binding affinities of 8.8 Kcal/mol, 8.64 Kcal/mol, 8.62 Kcal/mol, and 8.58 Kcal/mol, respectively, in comparison with BI-2852 (-8.59 Kcal/mol). Further steered-molecular dynamics, molecular-dynamics simulation, toxicity, and in silico cancer-cell-line cytotoxicity predictions significantly support these four lead bioflavonoids as potential inhibitors of KRAS G12D SI/SII inhibitors. We finally conclude that these four bioflavonoids have potential inhibitory activity against the KRAS G12D mutant, and are further to be studied in vitro and in vivo, to evaluate their therapeutic potential and the utility of these compounds against KRAS G12D mutated cancers.
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