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

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