Construction of Three Dimensional Structures of Phytoestrogens Converted from Smiles String Representations for Simulations using Plants Docking Software  

Oleh:

Istyastono, Enade Perdana ; Yuniarti, Nunung

Jenis: Article from Journal - ilmiah internasional - tidak terdaftar di DIKTI
Dalam koleksi: Majalah Obat Tradisional vol. 21 no. 02 (May 2016), page 69-76.
Topik: Phytoestrogen; Database; Drug Discovery; Molecular Docking
Fulltext: M01 v21 n2 p69 kelik2017.pdf (860.87KB)

Ketersediaan

Perpustakaan FK Nomor Panggil: M01.K Non-tandon: 1 (dapat dipinjam: 0) Tandon: tidak ada

Lihat Detail Induk

Isi artikel

Phytoestrogens have some important biological effects and could be employed as medicinal resources, for example as cancer chemopreventive agents. Phytoestrogen is defined as a phytochemical that has estrogenic or anti estrogenic effects. However, there is no database providing comprehensive list of phytoestrogen structures. In computer-aided drug discovery, the database is required to perform virtual screening for retrospective validation and structure-based drug design. The research presented in this article attempted to collect a comprehensive list of phytoestrogen structures. Subsequently, the structures were prepared in their three dimensional structures using SPORES1.3 for molecular docking simulations using PLANTS1.2. The ready-to-dock structures were then stored online as phytoestrogens.zip and could be downloaded from http://molmod.org/phytoestrogens.zip. This database contains 30 ready-to-dock unique phytoestrogens with total of 53 different configurations.

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