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All Journal Majalah Obat Tradisional
Nunung Yuniarti
Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Gadjah Mada
Health Professions Medicine & Pharmacology Public Health

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KONSTRUKSI STRUKTUR TIGA DIMENSI FITOESTROGEN HASIL KONVERSI DARI SMILES STRING REPRESENTATIONS UNTUK SIMULASI PENAMBATAN MOLEKULER MENGGUNAKAN SOFTWARE PLANTS Enade Perdana Istyastono; Nunung Yuniarti
Majalah Obat Tradisional Vol 21, No 2 (2016)
Publisher : Faculty of Pharmacy, Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (881.534 KB) | DOI: 10.22146/tradmedj.12820

Abstract

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.
Co-Authors Enade Perdana Istyastono