Please use this identifier to cite or link to this item:
https://hdl.handle.net/10216/99620
Author(s): | EV Costa ME Sousa J Rocha CA Montanari MM Pinto |
Title: | Structure Based Design of Potential Inhibitors of Steroid Sulfatase |
Issue Date: | 2010 |
Abstract: | The enzyme steroid sulfatase (STS) activity is high in breast tumors and elevated levels of STS mRNA expression have been associated with a poor prognosis. Potent STS irreversible inhibitors have been developed, paving the way to use this new type of therapy for breast cancer. Synthetic small molecules belonging to a focused library of inhibitors of tumor cell growth already obtained and new molecules planned to be reversible inhibitors of STS were docked into STS using the program Auto Dock 4. To guide the docking process of the select ligands through the lattice volume that divides the receptor's area of interest, a full set of grid maps was built using the program Auto Grid. Some of the new designed small molecules showed calculated binding affinity for STS presenting Delta G values in a range of -11.15 to -13.07 kcal.mol(-1). The synthesis of the most promising STS inhibitors, based on these results, is in progress. |
Subject: | Farmácia, Ciências da saúde Pharmacy, Health sciences |
Scientific areas: | Ciências médicas e da saúde::Ciências da saúde Medical and Health sciences::Health sciences |
URI: | https://repositorio-aberto.up.pt/handle/10216/99620 |
Source: | ADVANCES IN BIOINFORMATICS |
Document Type: | Artigo em Livro de Atas de Conferência Internacional |
Rights: | restrictedAccess |
Appears in Collections: | FFUP - Artigo em Livro de Atas de Conferência Internacional |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
71153.pdf Restricted Access | 4.23 MB | Adobe PDF | Request a copy from the Author(s) |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.