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Article

A Molecular Networking Strategy: High-Throughput Screening and Chemical Analysis of Brazilian Cerrado Plant Extracts against Cancer Cells

by
Patrícia C. Cortelo
1,
Daniel P. Demarque
1,
Renata G. Dusi
1,2,
Lorena C. Albernaz
1,
Raimundo Braz-Filho
3,
Ekaterina I. Goncharova
2,4,
Heidi R. Bokesch
2,
Kirk R. Gustafson
2,
John A. Beutler
2 and
Laila S. Espindola
1,2,*
1
Laboratório de Farmacognosia, Universidade de Brasília, Campus Universitário Darcy Ribeiro, Brasília 70910-900, Brazil
2
Molecular Targets Program, National Cancer Institute, Frederick, MD 21702, USA
3
FAPERJ/Departamento de Química, Universidade Federal Rural do Rio de Janeiro, Seropédica, 23897-035 RJ, Brazil and Laboratório de Ciências Químicas, Universidade Estadual do Norte Fluminense, Campos dos Goytacazes, 28013-600 RJ, Brazil
4
Advanced Biomedical Computational Science, Frederick National Laboratory for Cancer Research, Frederick, MD 21702, USA
*
Author to whom correspondence should be addressed.
Cells 2021, 10(3), 691; https://doi.org/10.3390/cells10030691
Submission received: 2 February 2021 / Revised: 15 March 2021 / Accepted: 18 March 2021 / Published: 20 March 2021
(This article belongs to the Special Issue Profiling of Secondary Metabolites with Mass Spectroscopy-Based Methods)
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Abstract

Plants have historically been a rich source of successful anticancer drugs and chemotherapeutic agents, with research indicating that this trend will continue. In this contribution, we performed high-throughput cytotoxicity screening of 702 extracts from 95 plant species, representing 40 families of the Brazilian Cerrado biome. Activity was investigated against the following cancer cell lines: colon (Colo205 and Km12), renal (A498 and U031), liver (HEP3B and SKHEP), and osteosarcoma (MG63 and MG63.3). Dose-response tests were conducted with 44 of the most active extracts, with 22 demonstrating IC50 values ranging from <1.3 to 20 µg/mL. A molecular networking strategy was formulated using the Global Natural Product Social Molecular Networking (GNPS) platform to visualize, analyze, and annotate the compounds present in 17 extracts active against NCI-60 cell lines. Significant cytotoxic activity was found for Salacia crassifolia, Salacia elliptica, Simarouba versicolor, Diospyros hispida, Schinus terebinthifolia, Casearia sylvestris var. lingua, Magonia pubescens, and Rapanea guianensis. Molecular networking resulted in the annotation of 27 compounds. This strategy provided an initial overview of a complex and diverse natural product data set, yielded a large amount of chemical information, identified patterns and known compounds, and assisted in defining priorities for further studies.
Keywords: Brazilian Cerrado biome; plant extracts; cancer cell lines; high-throughput screening; NCI-60 cancer cell lines; molecular networking; mass spectrometry Brazilian Cerrado biome; plant extracts; cancer cell lines; high-throughput screening; NCI-60 cancer cell lines; molecular networking; mass spectrometry

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MDPI and ACS Style

Cortelo, P.C.; Demarque, D.P.; Dusi, R.G.; Albernaz, L.C.; Braz-Filho, R.; Goncharova, E.I.; Bokesch, H.R.; Gustafson, K.R.; Beutler, J.A.; Espindola, L.S. A Molecular Networking Strategy: High-Throughput Screening and Chemical Analysis of Brazilian Cerrado Plant Extracts against Cancer Cells. Cells 2021, 10, 691. https://doi.org/10.3390/cells10030691

AMA Style

Cortelo PC, Demarque DP, Dusi RG, Albernaz LC, Braz-Filho R, Goncharova EI, Bokesch HR, Gustafson KR, Beutler JA, Espindola LS. A Molecular Networking Strategy: High-Throughput Screening and Chemical Analysis of Brazilian Cerrado Plant Extracts against Cancer Cells. Cells. 2021; 10(3):691. https://doi.org/10.3390/cells10030691

Chicago/Turabian Style

Cortelo, Patrícia C., Daniel P. Demarque, Renata G. Dusi, Lorena C. Albernaz, Raimundo Braz-Filho, Ekaterina I. Goncharova, Heidi R. Bokesch, Kirk R. Gustafson, John A. Beutler, and Laila S. Espindola. 2021. "A Molecular Networking Strategy: High-Throughput Screening and Chemical Analysis of Brazilian Cerrado Plant Extracts against Cancer Cells" Cells 10, no. 3: 691. https://doi.org/10.3390/cells10030691

APA Style

Cortelo, P. C., Demarque, D. P., Dusi, R. G., Albernaz, L. C., Braz-Filho, R., Goncharova, E. I., Bokesch, H. R., Gustafson, K. R., Beutler, J. A., & Espindola, L. S. (2021). A Molecular Networking Strategy: High-Throughput Screening and Chemical Analysis of Brazilian Cerrado Plant Extracts against Cancer Cells. Cells, 10(3), 691. https://doi.org/10.3390/cells10030691

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