The development of methods that can predict the metal-mediated biological activity based only on the 3D structure of metal-unbound proteins has become a goal of major importance. This work is dedicated to the amino terminal Cu(II)- and Ni(II)-binding (ATCUN) motifs that participate in the DNA cleavage and have antitumor activity. We have calculated herein, for the first time, the 3D electrostatic spectral moments for 415 different proteins, including 133 potential ATCUN antitumor proteins. Using these parameters as input for Linear Discriminant Analysis, we have found a model that discriminates between ATCUN-DNA cleavage proteins and nonactive proteins with 91.32% Accuracy (379 out of 415 of proteins including both training and external validation series). Finally, the model has predicted for the first time the DNA cleavage function of proteins from the pathogen parasites. We have predicted possible ATCUN-like proteins with a probability higher than 99% in nine parasite families such as Trypanosoma, Plasmodium, Leishmania, or Toxoplasma. The distribution by biological function of the ATCUN proteins predicted has been the following: oxidoreductases 70.5%, signaling proteins 62.5%, lyases 58.2%, membrane proteins 45.5%, ligases 44.4%, hydrolases 41.3%, transferases 39.2%, cell adhesion proteins 34.5%, metal binders 33.5%, translation proteins 25.0%, transporters 16.7%, structural proteins 9.1%, and isomerases 8.2%. The model is implemented at http://miaja.tic.udc.es/Bio-AIMS/ATCUNPred.php.
The impact of cancer in the society has created the necessity of new and faster theoretical models that may allow earlier cancer detection. The present review gives the prediction of cancer by using the star graphs of the protein sequences and proteome mass spectra by building a Quantitative Protein -Disease Relationships (QPDRs), similar to Quantitative Structure Activity Relationship (QSAR) models. The nodes of these star graphs are represented by the amino acids of each protein or by the amplitudes of the mass spectra signals and the edged are the geometric and/or functional relationships between the nodes. The star graphs can be numerically described by the invariant values named topological indices (TIs). The transformation of the star graphs (graphical representation) of proteins into TIs (numbers) facilitates the manipulation of protein information and the search for structure-function relationships in Proteomics. The advantages of this method include simplicity, fast calculations and free resources such as S2SNet and MARCH-INSIDE tools. Thus, this ideal theoretical scheme can be easily extended to other types of diseases or even other fields, such as Genomics or Systems Biology.
bajo el nombre "El templo de Jano Cerrado" (Fig. 1) la cual fue dada a conocer por Fernández Gómez^. DESCRIPCIÓN "El perímetro de esta máquina formaba un octógono regular circunscripto en un circulo de 80 pies de diámetro, sobre el qual se elababa un paralele-* Este texto es parte de mi conferencia en el curso Imaxes e Tipoloxias: Algúns aspectos da arte moderna e contemporánea en Galicia organizado por la Sección de Historia da Arte del Instituto y celebrado del 27 de Noviembre al 2 de Diciembre de 1989.
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