TY - JOUR
T1 - Molecular docking studies of the antitumoral activity and characterization of new chalcone
AU - San-Martín, Aurelio
AU - Donoso, Viviana
AU - Leiva, Sergio
AU - Bacho, Mitchell
AU - Núñez, Solange
AU - Gutierrez, Margarita
AU - Rovirosa, Juana
AU - Bailón-Moscoso, Natalia
AU - Camacho, Sandra Cuenca
AU - Aviles, Omar Malagón
AU - Cazar, María Elena
N1 - Publisher Copyright:
© 2015, Bentham Science Publishers.
PY - 2015/6/1
Y1 - 2015/6/1
N2 - 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.
AB - 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.
KW - Antitumoral
KW - Azorella madreporica
KW - Chalcone
KW - Diterpenes
KW - Docking
KW - Yareta
UR - https://www.scopus.com/pages/publications/84931834581
U2 - 10.2174/1568026615666150427125033
DO - 10.2174/1568026615666150427125033
M3 - Artículo
C2 - 25915607
AN - SCOPUS:84931834581
SN - 1568-0266
VL - 15
SP - 1743
EP - 1749
JO - Current Topics in Medicinal Chemistry
JF - Current Topics in Medicinal Chemistry
IS - 17
ER -
