Molecular docking of isorhamnetin and luteolin with SRC and EGFR

Published: 15 January 2025| Version 1 | DOI: 10.17632/tsn9b2rrzs.1
Contributor:
Linjiao Chen

Description

Isorhamnetin and Luteolin Docking Structures with SRC and EGFR Molecules

Files

Steps to reproduce

The core components' 3D structural data, initially in SDF format, were retrieved from the PubChem database (https://pubchem.ncbi.nlm.nih.gov) and subsequently converted into MOL2 format utilizing Open Babel. The TCMSP database serves as a supplementary source for 3D structural searches of these components. The key targets' 3D architectures were extracted from the Protein Data Bank (PDB) (https://www.pdbus.org/) and then refined with PyMOL 2.6.0 to exclude ions, water molecules, and ligands, ultimately yielding PDB file outputs. The conversion to PDBQT format and the subsequent molecular docking studies were performed utilizing AutoDock Vina, followed by visualization with PyMOL 2.6.0.

Institutions

Shanghai University of Traditional Chinese Medicine

Categories

Colorectal Cancer, Traditional Chinese Medicine, Molecular Docking, Network Pharmacology

Funding

National Natural Science Foundation of China

81774079

Licence