Title:Molecular Docking Studies of the Antitumoral Activity and Characterization of New Chalcone
Volume: 15
Issue: 17
Author(s): Aurelio San-Martin, Viviana Donoso, Sergio Leiva, Mitchell Bacho, Solange Nunez, Margarita Gutierrez, Juana Rovirosa, Natalia Bailon-Moscoso, Sandra Cuenca Camacho, Omar Malagon Aviles and Maria-Elena Cazar
Affiliation:
Keywords:
Antitumoral, Azorella madreporica, Chalcone, Diterpenes, Docking, Yareta.
Abstract: Phytochemical investigation of Azorella madreporica led to the isolation of four known
compounds and an unknown chalcone. The structure of the new compound was identified by spectroscopy,
including two-dimensional NMR techniques and comparison with published spectral data. The antioxidant activity
of chalcone (compound 1) was measured using the 1,2-diphenyl-2-picryl-hydrazyl (DPPH) free radical scavenging
assay, and the bioactivity was evaluated against five bacteria (Mycobacterium smegmatis ATCC 14468, clinical isolates
of Staphylococcus aureus, Klebsiella granulomatis, Morganella morganii and Escherichia coli) and four cancer cell
lines. Docking studies with the tested cancer related proteins revealed nearby values of energy between doxorubicin and
compound 1. Besides, protein-ligand interactions correlate with these energy values.
