CONSTRUCTION OF THREE DIMENSIONAL STRUCTURES OF PHYTOESTROGENS CONVERTED FROM SMILES STRING REPRESENTATIONS FOR SIMULATIONS USING PLANTS DOCKING SOFTWARE

https://doi.org/10.22146/tradmedj.12820

Enade Perdana Istyastono(1*), Nunung Yuniarti(2),

(1) Division of Drug Design and Discovery, Faculty of Pharmacy, Sanata Dharma University
(2) Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Gadjah Mada
(*) Corresponding Author

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.

Keywords


Phytoestrogen, database, drug discovery, molecular docking

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DOI: https://doi.org/10.22146/tradmedj.12820

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