⌘+K

Pulse Explore Clubs Researchers Journals

Home Clubs Explore

March 27, 2026Journal of Computational Biophysics and Chemistry

Discovery of novel KRAS inhibitors: A computational study

Simranpreet K. Wahan Smile Pooja A. Chawla Rashmi K. Sharma Gaurav Bhargava Mr. Vivek Kumar Ajit Kumar

View Full Paper

Ask AI

Bookmark

Share

Key Points

The study aims to discover novel KRAS inhibitors using computational methods, targeting pancreatic and colorectal cancers.
Retrieving compounds from the ZINC database based on pharmacophore and 3D-QSAR models.
Using virtual molecular docking studies with PDB ID: 7O83 to evaluate compound interactions.
Conducting ADME studies to assess drug-like characteristics and molecular dynamics simulations for stability analysis.
Three compounds showed competitive docking scores compared to standard drug Sotorasib.
ADME studies indicated favorable drug-like properties for selected compounds.
Molecular dynamics simulations confirmed the stability of ligand-protein complexes throughout the process.

Implication

Computational study identifies effective KRAS inhibitors, highlighting their potential in cancer treatment.

Discussion

No takes yet. Share an insight, caveat, or question.

Cite This Study

Wahan et al. (2026) studied this question.

synapsesocial.com/papers/69ccb63f16edfba7beb87e4d https://doi.org/10.1142/s2737416526500729

View Full Paper

Ask AI

Bookmark

Share

Keep reading

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1Transfiguring Novel Marine Natural Product as oncogenic KRAS G12C Mutant Inhibitors via <i>In-Silico</i> and Computational Approaches2025
2Combined 3D‐QSAR, Molecular Docking, Molecular Dynamics, and Retrosynthesis Analysis of Novel Covalent KRAS <sup>G12C</sup> InhibitorsOriginal Research · 2026
3Bioinformatics and computational exploration of novel inhibitors targeting KRAS G12C mutant protein in lung adenocarcinoma.Original Research · 2026
4Identification of Noncovalent Small-Molecules from Virtual Screening Toward the Development of Potential KRAS InhibitorsClinical Trial · 2026
5Computational screening of phytochemicals targeting mutant KRAS in colorectal cancer2025 · 2 citations