Chemistry Reference
In-Depth Information
We also reported in 2007 virtual screening, molecular interaction fields molecular
dynamics with explicit water solvation, docking, density functional and ADMET
properties of novel AChE inhibitors in Alzheimer's disease (AD). This disease is
characterized by senile plaquets and cholinergic deficits. Many drugs currently
used for the treatment of AD are based on the improvement of cholinergic
neurotransmission achieved by Acetylcholinestarase (AChE) inhibition, the
enzyme responsible for acetylcholine hydrolysis. The complexes of AChE with
inhibitors were computer-aided designed by us. Toxicity and Metabolism
predictions, flexible docking as well as MIF studies were also made. Using the
various models discussed above we proposed novel potential AChE inhibitors for
the treatment of Alzheimer's disease [14].
In 2007 we published the first volume of our Enciclopedia: Current Methods in
Medicinal Chemistry and Biological Physics [15].
In 2008 we performed molecular dynamics, flexible docking, virtual screening,
ADMET predictions and molecular interaction fields studies to design novel
potential MAO-B inhibitors which act on well-known targets for antidepressant,
Parkinson's disease and neuroprotecive drugs. We performed optimizations,
flexible docking and virtual screening in large databases. Toxicity predictions
were performed and the 'Rule of Five' (RO5) was calculated for these proposals.
We thus designed new molecules with potential higher selectivity and enzymatic
inhibitory activity over MAO-B [16].
In 2008 we also reported molecular dynamics, density functional, ADMET
predictions, virtual screening, molecular interaction field studies for identification
and evaluation of novel potential CDK2 (cyclin-dependent kinases responsible for
the progression of cells through the various phases and transitions of the cell
cycle) inhibitors in cancer therapy. Eight novel potential inhibitors of CDK2 were
proposed showing interesting structural characteristics that are required for
inhibiting the CDK2 activity indicating potential as drug candidates for CDK2-
based cancer therapy [17].
We also investigated in 2008 virtual screening, flexible docking and molecular
interaction fields to design novel HMG-CoA reductase inhibitors for the treatment
of hyhpercholesterolemia [18].
