Dados do Resumo

Título

Exploring the antineoplastic potential of chalcone derivatives in gastric cancer: an in silico study.

Introdução

Gastric cancer (GC) is a prevalent malignant disease, accounting for approximately 95% of stomach cancer cases. In Brazil, the National Cancer Institute estimates 704,000 new cases of GC over the next three years. Standard treatment, often involving 5-fluorouracil (5-FU), has limitations such as a lack of specificity and toxicidade. Chalcones, flavonoids with antioxidant, anti-inflammatory, and antitumor properties, show promise against various types of cancer with low toxicity.

Objetivo

To evaluate in silico the antineoplastic activity of chalcone derivatives in gastric cancer.

Métodos

The data on molecular structure, molecular mass, polarity, and CAS number for the chalcone derivative were obtained through consultations with the PubChem® (https://pubchem.ncbi.nlm.nih.gov) and ChemSpider (http://www.chemspider.com/) databases for the in silico study. For the analysis of the pharmacological properties of the substances, the software Prediction of Activity Spectra for Substances (PASS) was used, which estimates the potential activity of a substance in terms of the probability of being active (Pa) and the probability of being inactive (Pi).

Resultados

Chalcone derivatives demonstrated a high likelihood of resembling drugs with seven anticancer activities, including anti-neoplastic (Pa: 0.919, Pi: 0.005), JAK2 expression inhibitor (Pa: 0.900, Pi: 0.003), interleukin antagonist with anti-inflammatory activity (Pa: 0.881, Pi: 0.001), dihydropyrimidine dehydrogenase (DPD) inhibitor (Pa: 0.880, Pi: 0.000), apoptosis agonist (Pa: 0.781, Pi: 0.000), caspase 3 stimulator (Pa: 0.760, Pi: 0.008), and Mcl-1 antagonist (Pa: 0.725, Pi: 0.002). Pa and Pi values range from 0 to 1, reflecting the probability and relevance of these activities for chalcone derivatives.

Conclusões

The in silico study revealed the therapeutic potential of chalcone derivatives, highlighting several promising biological activities for anticancer effects in GC. This contributes to the research and development of new drugs for treating this malignancy.

Financiador do resumo

CNPq, CAPES, FAPESPA.

Palavras Chave

Derivate of Chalcona; Cancer Gastric; In silico study