Discovery of Lead 2-Thiazolylhydrazones with Broad-Spectrum and Potent Antifungal Activity

Oliveira, Nereu Junio Cândido; dos Santos Júnior, Valtair Severino; Pierotte, Isabella Campolina; Leocádio, Victor Augusto Teixeira; Santana, Luiz Felipe de Andrade; Marques, Gabriel Vitor de Lima; Protti, Ícaro Ferrari; Braga, Saulo Fehelberg Pinto; Kohlhoff, Markus; Freitas, Túlio Resende; Sabino, Adriano de Paula; Kronenberger, Thales; Gonçalves, José Eduardo; Johann, Susana; Santos, Daniel A.; César, Isabela da Costa; Maltarollo, Vinícius Gonçalves; Oliveira, Renata Barbosa

doi:10.1021/acs.jmedchem.3c01105

Cited by 2 publications

(1 citation statement)

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“…It is well known that predictions in consensus is an optimum strategy using in computer-aided drug design. There are several examples of docking scoring, [13] QSAR [14] and machine learning predictions, [15] ADMET predictions [16] reported in the literature. According to Ji and colleagues, [17] after a benchmark with nine available target fishing webservers, the most suitable approach to perform target prediction is the combination of using SwissTargetPrediction and SEA webservers.…”

Section: Computational Studiesmentioning

confidence: 99%

Synthesis and Cytotoxic Studies of Pyrrole and Pyrrolidine Derivatives in Human Tumor Cell Lines

Lino,

Freitas,

Villarreal

et al. 2024

ChemistrySelect

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Heterocyclic compounds such as pyrrole and pyrrolidine derivatives have a broad spectrum of biological activity, being widely used as pharmacophore to design novel bioactive compounds. In this work, sixteen pyrrole and pyrrolidine derivatives were synthesized and evaluated for their growth inhibitory activity on two human cancer cells lines: breast cancer MDA‐MB‐231 and chronic myelogenous leukemia (K562). Eight compounds showed activity against at least one tumor cell line (IC50=49.15–195.9 μM). The compounds were tested in non‐cancerous human lung fibroblasts WI‐26VA4 to evaluate their selectivity index. In addition, Hierarchical Cluster Analysis (HCA) studies were carried out in attempt to establish a structure‐activity relationship.

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Section: Computational Studiesmentioning

confidence: 99%