Molecular docking studies of the antitumoral activity and characterization of new chalcone

Aurelio San-Martín; Viviana Donoso; Sergio Leiva; Mitchell Bacho; Solange Núñez; Margarita Gutierrez; Juana Rovirosa; Natalia Bailón-Moscoso; Sandra Cuenca Camacho; Omar Malagón Aviles; María Elena Cazar

doi:10.2174/1568026615666150427125033

Molecular docking studies of the antitumoral activity and characterization of new chalcone

Aurelio San-Martín
, Viviana Donoso
, Sergio Leiva
, Mitchell Bacho
, Solange Núñez
, Margarita Gutierrez
, Juana Rovirosa
, Natalia Bailón-Moscoso
, Sandra Cuenca Camacho
, Omar Malagón Aviles
, María Elena Cazar

Universidad de Chile
Universidad de Magallanes
Universidad Austral de Chile
Universidad de Talca
Universidad Técnica Particular de Loja

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

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.

Original language	English
Pages (from-to)	1743-1749
Number of pages	7
Journal	Current Topics in Medicinal Chemistry
Volume	15
Issue number	17
DOIs	https://doi.org/10.2174/1568026615666150427125033
State	Published - 1 Jun 2015

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Keywords

Antitumoral
Azorella madreporica
Chalcone
Diterpenes
Docking
Yareta

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10.2174/1568026615666150427125033

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title = "Molecular docking studies of the antitumoral activity and characterization of new chalcone",

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.",

keywords = "Antitumoral, Azorella madreporica, Chalcone, Diterpenes, Docking, Yareta",

author = "Aurelio San-Mart{\'i}n and Viviana Donoso and Sergio Leiva and Mitchell Bacho and Solange N{\'u}{\~n}ez and Margarita Gutierrez and Juana Rovirosa and Natalia Bail{\'o}n-Moscoso and Camacho, \{Sandra Cuenca\} and Aviles, \{Omar Malag{\'o}n\} and Cazar, \{Mar{\'i}a Elena\}",

note = "Publisher Copyright: {\textcopyright} 2015, Bentham Science Publishers.",

year = "2015",

month = jun,

day = "1",

doi = "10.2174/1568026615666150427125033",

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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

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 -

Molecular docking studies of the antitumoral activity and characterization of new chalcone

Abstract

UN SDGs

Keywords

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