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

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.

UHPLC-(ESI)-HRMS and NMR-Based Metabolomics Approach to Access the Seasonality of Byrsonima intermedia and Serjania marginata From Brazilian Cerrado Flora Diversity

“…The Brazilian Cerrado flora is widely known to be constituted by a rich diversity of plant species, and a number of these plant species have been found to possess suitable medicinal properties ( Lahsen et al, 2016 ; Cortelo et al, 2021 ). Some of these plant species include Byrsonima intermedia and Serjania marginata , which present similar ethnopharmacological characteristics and have been found to be promising for future application in phytotherapy aimed at the treatment of inflammatory diseases.…”

Application of the <i>in silico</i> approach in the study of critical genes predicting chemotherapeutic response to oxaliplatin in treatment of prostate cancer (literature reviev)

“…в 2012 г. также выявили лекарственную природу этих корреляций в пределах класса соединений с идентификацией генных маркеров, специфичных для «классических» производных платины и диаминоциклогексилплатинов. Эти данные согласуются с результатами исследования in silico, в котором использовался тот же метод [29,30] и показано, что цитотоксичность, вызванная лекарственным препаратом, запускает различные молекулярные пути, когда клетки обрабатывают цисплатином или карбоплатином, в отличие от других производных платины.…”

Molecular Networks and Macromolecular Molar Mass Distributions for Preliminary Characterization of Danish Craft Beers

“…Based on the assigned score, the features may be connected to form a network. The method has previously been used to putatively annotate unknown compounds of a certain chemical group based on their fragmentation patterns [11,12].…”