Design of potent human steroid 5α-reductase inhibitors: 3D-QSAR CoMFA, CoMSIA and docking studies

被引：0
作者：
Rajnish Kumar
Priyanka Malla
Abhilasha Verma
Manoj Kumar
机构：
[1] Panjab University,University Institute of Pharmaceutical Sciences
来源：
Medicinal Chemistry Research | 2013年 / 22卷
关键词：
5α-Reductase; Docking; Dihydrotestosterone; CoMFA; CoMSIA;
D O I：
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中图分类号：
学科分类号：
摘要：
3D-QSAR CoMFA, CoMSIA and docking studies were performed on a set of 4-azasteroidal human steroid 5α-reductase inhibitors. The models developed using maximal common substructure-based alignment was found to be reliable and significant with good predictive r2 value. CoMSIA model developed using combination of steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor features has shown rcv2 = 0.564 with six optimum components, rncv2 = 0.945, F value = 101.196, rPred2 = 0.693 and SEE = 0.209. The contour plots obtained has shown a favourable effect of bulkier groups at C-17 position. Docking studies indicates the importance of bulkier groups at C-17 position for favourable activity. The study further helps in design of potent inhibitors of the enzyme.
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页码：4568 / 4580
页数：12
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