• Uma Kumari (Corresponding First Author)
• Shipra Chaudhary (First Author)

Abstract:Lung cancer, particularly non-small cell lung cancer (NSCLC), remains a leading cause of cancer mortality worldwide. Among the molecular drivers of NSCLC, mutations in the KRAS gene, specifically the G12C mutation, have emerged as a critical target for therapeutic intervention. However, developing inhibitors for this "undruggable" mutation has been historically challenging. In this study, an integrated computational approach combining Next-Generation Sequencing (NGS), molecular docking, and network pharmacology was used to identify novel inhibitors targeting the KRAS G12C protein (PDB ID: 6USZ). NGS data was utilized to characterize mutations in the KRAS protein associated with NSCLC, highlighting the G12C mutation as a potential therapeutic target. Using CB-Dock for molecular docking simulations, several small molecules were screened for their ability to bind to the active site of 6USZ. The docking results revealed that compounds Remdesivirand Adagrasib exhibited the highest binding affinities and favorable interactions with key residues in the G12C mutant protein. Structural analyses were performed using PyMOL and MolProbity to visualize and validate the protein-ligand interactions.

KRAS G12C Mutation; Lung Cancer; Molecular Docking; PDB 6USZ; Computational Drug Discovery

"NGS, MOLECULAR DOCKING AND NETWORK PHARMACOLOGY REVEAL POTENT INHIBITOR FOR THE TREATMENT OF LUNG CANCER", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.11, Issue 9, page no.f116-f126, September-2024, Available :http://www.jetir.org/papers/JETIR2409544.pdf

"NGS, MOLECULAR DOCKING AND NETWORK PHARMACOLOGY REVEAL POTENT INHIBITOR FOR THE TREATMENT OF LUNG CANCER", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.11, Issue 9, page no. ppf116-f126, September-2024, Available at : http://www.jetir.org/papers/JETIR2409544.pdf