UGC Approved Journal no 63975(19)

ISSN: 2349-5162 | ESTD Year : 2014
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Volume 11 | Issue 11 | November 2024

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Published in:

Volume 11 Issue 9
September-2024
eISSN: 2349-5162

UGC and ISSN approved 7.95 impact factor UGC Approved Journal no 63975

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Published Paper ID:
JETIR2409544


Registration ID:
548529

Page Number

f116-f126

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Title

NGS, MOLECULAR DOCKING AND NETWORK PHARMACOLOGY REVEAL POTENT INHIBITOR FOR THE TREATMENT OF LUNG CANCER

Abstract

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.

Key Words

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

Cite This Article

"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

ISSN


2349-5162 | Impact Factor 7.95 Calculate by Google Scholar

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 7.95 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Cite This Article

"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

Publication Details

Published Paper ID: JETIR2409544
Registration ID: 548529
Published In: Volume 11 | Issue 9 | Year September-2024
DOI (Digital Object Identifier): http://doi.one/10.1729/Journal.41696
Page No: f116-f126
Country: GREATER NOIDA, Uttar Pradesh, India .
Area: Biological Science
ISSN Number: 2349-5162
Publisher: IJ Publication


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