Supplementary file 1_Structure-enabled enhancement of potency in a metronidazole–benznidaz

A research document describing the design, synthesis, and evaluation of a novel benzylamide-linked 5-nitroimidazole hybrid for treating Chagas disease. The file reports in silico predictions, synthesis with a 53% yield, and in vitro assays showing an IC50 of 67.73 ± 8.98 µM against T. cruzi amastigotes. It was authored by Afonso Santine M. M. Velez and last updated on 2026-04-30.

Use Cases

• Validating in silico drug design predictions based on hybrid compound synthesis and characterization.
• Comparing antitrypanosomal activity based on IC50 values for hybrid compounds and reference drugs.
• Optimizing drug-likeness and lipophilicity based on structural motifs targeting T. cruzi nitroreductase.

Strengths

• The document provides a specific IC50 value (67.73 ± 8.98 µM) for the hybrid compound against T. cruzi amastigotes.
• It details the synthesis yield (53%) and structural characterization methods (melting point, NMR, HRMS).
• The work includes a direct comparison of activity between the hybrid and the parent drug metronidazole (>100 µM IC50).

Limitations

• The dataset is a single 1.5 MB DOCX file; the underlying data format and structure are not specified.
• Row count and column-level documentation are absent; data semantics must be inferred from the text.
• The description is a research summary; the actual experimental data tables may require extraction from the document.

Provenance

Source

figshare

Collection Method

The data likely originates from laboratory synthesis and in vitro biological assays described in the research.

Freshness

Last updated 2026-04-30 04:18:17; freshness should be verified.