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million compounds. Our research was based on a correlation between the specific
binding mode and activity of different types of p38α MAPK inhibitors. Novel
potential inhibitors were proposed [33].
We also reported in 2013 structure and ligand based rational drug design for
Bace-1 inhibitors We designed novel inhibitors of BACE-1 starting from
structures available in the Protein Data Bank and performing virtual screening of
libraries, evaluation of toxicity prediction, pharmacokinetic properties and
analysis of binding modes in the catalytic site [34].
In 2013 we published our work on density Functional Theory, Molecular
Interaction Fields, Pharmacophore, Virtual Screening and Physical Chemistry of
the Interactions of Novel Acetylcholinesterase Inhibitors in Alzheimer´s Disease.
The research on acetylcholinesterase (AChE) has increased due to discoveries
indicating the involvement of the enzyme in the formation of the β-amiloid
peptide during the pathogenesis of Alzheimer's disease.
It has been noted that this enzyme plays a key role in acceleration of the senile
plaques of β-amiloid peptide which is toxic for the neurons. For the development
of new potential inhibitors of the enzyme AChE, different techniques of molecular
modeling were used as a strategy for the rational design of pharmaceuticals. The
basis was the AChE inhibitors described in the literature in addition to those
deposited in the PDB and commercial compounds with properties of
pharmaceuticals [35].
In 2014 we published pharmacophore-based drug design of novel potential Tau
ligands for Alzheimer's disease treatment. In this work we use selected
pharmacophoric model to perform pharmacophore-based virtual screening in
order to design novel potential Tau aggregation inhibitors. Prediction of biological
activity and pharmaceutical properties indicated promising Tau aggregation
inhibitors for Alzheimer's treatment [36].
In 2014 we also published molecular dynamics, density functional theory,
pharmacophoe modeling, molecular interaction fields, pharmacodynamic,
pharmacokinetic toxicity investigation of novel bioactive compounds interacting
