Comprehensive in silico discovery of c-Src tyrosine kinase inhibitors in cancer treatment: A unified approach combining pharmacophore modeling, 3D QSAR, DFT, and molecular dynamics simulation

Comprehensive in silico discovery of c-Src tyrosine kinase inhibitors in cancer treatment: A unified approach combining pharmacophore modeling, 3D QSAR, DFT, and molecular dynamics simulation

Objective: To investigate c-Src, a non-receptor tyrosine kinase dysregulated in various cancer types including colon, breast, and pancreatic cancers, as a potential drug target for cancer therapy. Methods: Ligand-based pharmacophore modeling and 3D-QSAR analysis on a dataset of 34c-Src tyrosine kina...

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Bibliographic Details
Main Authors: Saida Khamouli, Md. Tabish Rehman, Nadjiba Zegheb, Afzal Hussain, Meraj A. Khan
Format: Article
Language:English
Published: Elsevier 2024-03-01
Series:Journal of King Saud University: Science
Subjects:
c-Src tyrosine kinase
Pharmacophore modeling
Virtual screening
Drug discovery
DFT analysis
Molecular dynamics simulation
Online Access:http://www.sciencedirect.com/science/article/pii/S1018364723005384

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http://www.sciencedirect.com/science/article/pii/S1018364723005384

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