4 research outputs found
LECTINPred: web server that uses complex networks of protein structure for prediction of lectins with potential use as cancer biomarkers or in parasite vaccine design
Ministerio de Ciencia e InnovaciĂłn; AGL2010-22290-C03-01Ministerio de Ciencia e InnovaciĂłn; AGL2011-30563-C03-0
NL mind-best: aweb server for ligands and proteins discovery; theoretic experimental study of proteins of giardia lamblia
Comunicaciones a congreso
Experimental-theoretic study of peptide fingerprints in Leishmania parasites
Comunicaciones a congreso
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QSAR for RNases and theoretic–experimental study of molecular diversity on peptide mass fingerprints of a new Leishmania infantum protein
The toxicity and low success of current treatments for Leishmaniosis determines the search of new peptide drugs and/or molecular targets in
Leishmania
pathogen species (
L. infantum and L. major
). For example, Ribonucleases (RNases) are enzymes relevant to several biologic processes; then, theoretical and experimental study of the molecular diversity of Peptide Mass Fingerprints (PMFs) of RNases is useful for drug design. This study introduces a methodology that combines QSAR models, 2D-Electrophoresis (2D-E), MALDI-TOF Mass Spectroscopy (MS), BLAST alignment, and Molecular Dynamics (MD) to explore PMFs of RNases. We illustrate this approach by investigating for the first time the PMFs of a new protein of
L. infantum
. Here we report and compare new versus old predictive models for RNases based on Topological Indices (TIs) of Markov Pseudo-Folding Lattices. These group of indices called Pseudo-folding Lattice 2D-TIs include: Spectral moments
Ď€
k
(x,y), Mean Electrostatic potentials
Îľ
k
(x,y), and Entropy measures
θ
k
(x,y). The accuracy of the models (training/cross-validation) was as follows:
Îľ
k
(x,y)-model (96.0%/91.7%)>
Ď€
k
(x,y)-model (84.7/83.3) >
θ
k
(x,y)-model (66.0/66.7). We also carried out a 2D-E analysis of biological samples of
L. infantum
promastigotes focusing on a 2D-E gel spot of one unknown protein with
M
<20, 100
and pI
30, but not one >52 (threshold value), the higher value of 42 was for a probable DNA-directed RNA polymerase. However, we determined experimentally the sequence of more than 140 peptides. We used QSAR models to predict RNase scores for these peptides and BLAST alignment to confirm some results. We also calculated 3D-folding TIs based on MD experiments and compared 2D versus 3D-TIs on molecular phylogenetic analysis of the molecular diversity of these peptides. This combined strategy may be of interest in drug development or target identification