融合QSAR模型用于预测Cruzain抑制剂

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Updated: Jul 12, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

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Rafael Bello Gonçalves1, Witor Ribeiro Ferraz1, Raisa Ludmila Calil1

  • 1Department of Pharmacy, School of Pharmaceutical Sciences, University of São Paulo, Av. Prof. Lineu Prestes 580, São Paulo-SP 05508-900, Brazil.

ACS omega
|October 30, 2023
PubMed
概括

这项研究开发了多种定量结构-活性关系 (QSAR) 模型,以确定针对克鲁扎因的新药,这是查加斯病的关键蛋白质. 最好的模型确定了有前途的候选药物,dv007和dv015,用于进一步开发.

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