ArticleBMC research notes2025
Investigation of potential KRASG12D inhibitors: a comparative study between MRTX1133 and natural compounds via computational structural biology approaches.
Article in BMC research notes, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- Targeted therapeutic strategies forTranslational lung cancer research · 2026Review
- Benchmarking docking and ML re-scoring screening performance for KRAS G12D in pancreatic cancer.Molecular diversity · 2026Article
- A Molecular-Protein Fusion Framework for Rapid Virtual Screening: Accelerating Lead Discovery for "Undruggable'' Oncogenic Targets.Pharmaceuticals (Basel, Switzerland) · 2026Article
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Authors and funding
2 authors.
Funding
Abstract
objectiveThe RAS family, comprising KRAS, NRAS, and HRAS, plays a pivotal role in oncogenesis, dynamically regulating cellular processes through intricate cycling between active and inactive states. Despite recent advancements, direct therapeutic targeting of RAS proteins has proven challenging. Targeting KRASG12D with natural compounds offers a unique therapeutic potential, leveraging the structural diversity and bioactivity of natural compounds. In this study, we investigated the potential of natural products to target oncogenic KRASG12D mutant. Given the higher prevalence of KRASG12D mutations, our study employs structure-based virtual screening and molecular dynamics simulations to identify potential KRASG12D inhibitors within a natural compound library.
resultsTwo natural compounds, NPA019556 and NPA032945, demonstrated strong and stable binding interactions with KRASG12D, surpassing the performance of known inhibitor MRTX1133. After post-molecular dynamics analyses, which encompass Dynamic Cross-Correlation Matrix and Principal Component Analysis, additional evidence suggests that the flexible switch I (residues 30-40) and switch II (residues 58-72) regions demonstrate greater anti-correlation in NPA019556 and NPA032945 compared to MRTX1133 complexed with KRASG12D. These findings highlight the promise of two natural compounds, NPA019556 and NPA032945, as specific KRASG12D inhibitors, paving the way for future and therapeutic development.
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