Structure Based Design of Potential Inhibitors of Steroid Sulfatase

• Type: Article in International Conference Proceedings Book
• Date: 2010

Authors

EV Costa (Author) FFUP; ME Sousa (Author) FFUP; J Rocha (Author) Other; CA Montanari (Author) Other; MM Pinto (Author) FFUP

Conference proceedings International

Title: ADVANCES IN BIOINFORMATICS

Pages: 151-156

4th International workshop on Practical Applications of Computational Biology & Bioinformatics

Guimaraes, PORTUGAL, JUN 16-18, 2010

Indexing

ISI Web of Knowledge - 0 Citations

Scientific classification

FOS: Medical and Health sciences > Health sciences

CORDIS: Health sciences > Pharmacological sciences > Pharmacy

Other information

Authenticus ID: P-003-9Z6

DOI: 10.1007/978-3-642-13214-8_20

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6