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.
Highlights
Extracts were dissolved in DMSO and the 702 extracts were screened at a single concentration of 10 μg/mL against 8 cancer cell lines: Colo205 and Km12, A498 and U031, HEP3B and SKHEP, and
The common fragment (m/z 201.0609) suggests that these unidentified derivatives resulted from fragmentation involving carbocation formation, followed by displacement of a methyl and pericyclic rearrangement. They are predominantly present in S. crassifolia and S. elliptica, with reported activity against cancer cell lines [36,37]
Natural products constitute a high percentage of chemotherapeutic and chemoprevention drugs, which may be used in isolation or as part of a combined cancer treatment strategy [41]
Summary
Albernaz 1 , Raimundo Braz-Filho 3 , Ekaterina I. Advanced Biomedical Computational Science, Frederick National Laboratory for Cancer Research, Frederick, MD 21702, USA. 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
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