Predição de sítios de ligação para a cisplatina e transplatina baseada em ligações de hidrogênio

• Autor(a) principal: Anjos, Flávio Almeida Curvelo dos [UNESP]
• Data de Publicação: 2015
• Tipo de documento: Tese
• Idioma: por
• Título da fonte: Repositório Institucional da UNESP
• Texto Completo: http://hdl.handle.net/11449/127854; http://www.athena.biblioteca.unesp.br/exlibris/bd/cathedra/01-09-2015/000844682.pdf
• topic: Biologia molecular; Biofísica; Físico-química; Ligação de hidrogêneo; Composto de platina; Unidades de processamento grafico

Platinum compounds are very important to treatment of various malignant tumors. However, prediction of platinum-binding sites is very hard to be made. Herein, a study in silico provides an understanding of the molecular surface in atomic level of the three-dimensional structure of cisplatin and transplatin and their binding sites in order to offer some insights in drug designing. The goal of this work was to implement a new approach based on geometric and physicochemical parameters to find platinum-binding sites using a new parallel computing algorithms for graphics processing units (GPUs). These algorithms were tested and validated by analysing platinum-binding sites of proteins cuprozinc superoxide dismutase, ubiquitin, myoglobin, monomer chaperone and BCL-2. The results indicated that these binding sites were predicted with significant success. In our analysis HexServer and PatchDock server did not find putative binding-sites for cisplatin and transplatin as we found for the five chosen proteins. Herein, we have shown that the present method have had a better prediction of platinum-binding site than HexServer and PatchDock methods