4D-QSAR Study of 17β-Hydroxysteroid Dehydrogenase Type 3 Inhibitors

被引：1

作者：

Martins, Jodo Paulo A. ^{[1
]}

de Melo, Eduardo B. ^{[2
]}

机构：

[1] Univ Fed Minas Gerais, Dept Quim, BR-31270901 Belo Horizonte, MG, Brazil

[2] Univ Estadual Oeste Parana, Lab Quim Med & Ambiental TeOr, BR-85819110 Cascavel, PR, Brazil

来源：

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY | 2019年 / 30卷 / 07期

关键词：

prostate cancer; 17; beta-HSD3; computer-aided drug design; Web-4D-QSAR; DIFFERENT VALIDATION CRITERIA; REAL EXTERNAL PREDICTIVITY; PROSTATE-CANCER; QSAR MODELS; MULTIDIMENSIONAL QSAR; LQTA-QSAR; REGRESSION; QSPR; DISCOVERY; SELECTION;

D O I：

10.21577/0103-5053.20190052

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Prostate cancer is one of the most common form of cancer among men, and its incidence has been increasing progressively. Since the prostate depends on androgenic hormones to regulate its growth and development, interference with androgenic biosynthesis are important to control the disease. Thus, in this work, a 4D-quantitative structure-activity relationship (QSAR) receptor independent study was carried out using the Laboratorio de Quimiometria Teorica e Aplicada (LQTA)-QSAR approach and the new tool Web-4D-QSAR with a set of benzylidene oxazolidinedione and thiazolidinedione inhibitor of the 17 beta-hydroxysteroid dehydrogenase type 3. The obtained model is robust, free from chance correlation, and with good predictability in all tests performed. In addition to this result, a good mecanistic interpretation related to the binding with the biological target could be traced, which strengthens its potential application in virtual screening and design of new inhibitors of the studied enzyme with the possibility of use in the pharmacological treatment of prostate cancer.

引用

页码：1548 / 1557

页数：10

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