Molecular Docking Studies of the Antitumoral Activity and Characterization of New Chalcone.
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.
Depto. de Quimica, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile. asmbarr@uchile.cl.
Aurelio
A
San-Martin
Viviana
V
Donoso
Sergio
S
Leiva
Mitchell
M
Bacho
Solange
S
Nunez
Margarita
M
Gutierrez
Juana
J
Rovirosa
Natalia
N
Bailon-Moscoso
Sandra Cuenca
SC
Camacho
Omar Malagon
OM
Aviles
Maria-Elena
ME
Cazar
D000900:Anti-Bacterial Agents / Q000737:chemistry / Q000494:pharmacology; D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry / Q000494:pharmacology*; D019661:Apiaceae / Q000737:chemistry*; D001419:Bacteria / Q000187:drug effects; D047188:Chalcones / Q000737:chemistry* / Q000494:pharmacology*; D005609:Free Radicals; D006801:Humans; D008826:Microbial Sensitivity Tests; D015394:Molecular Structure; D013329:Structure-Activity Relationship
D000900:Anti-Bacterial Agents; D000972:Antineoplastic Agents, Phytogenic; D047188:Chalcones; D005609:Free Radicals