Protein tyrosine phosphatases (PTPs) are a family of the re-gulatory enzymes that are responsible for the dephosphorylation of phosphotyrosine residues in the protein substrates. A series of experimental evidence has been reported so far to support the correlation between malfunctions in PTP

to virtually screen the SPECS databases, identifying 17 hits. Compound S1 and S13 exhibited the most potent inhibitory activity against Hsp90, with IC50 value 1.6160.28 mM and 2.8360.67 mM, respectively. Binding patterns analysis of the two compounds with Hsp90 revealed reasonable interaction modes. Further

ABSTRACT: CDC25 phosphatases are key cell cycle regulators and represent very attractive but challenging targets for anticancer drug discovery. Here, we explored whether fragment-based screening represents a valid approach to identify inhibitors of CDC25B. This resulted in identification of 2

A natural product collection and natural-product-derived combinatorial libraries were virtually screened for potential inhibitors of human 5-lipoxygenase (5-LO) activity. We followed a sequential ligand-based approach in two steps. First, similarity searching with a topological pharmacophore

screening. The top 10% screening hits were analyzed and docked. Based on the protein ligand interactions few final hits were selected for enzymatic screening studies.

IIa is an important strategy for the development of topoisomerase II poisons with improved clinical profiles. Here, we present a computer-aided drug design study leading to the identification of structurally novel topoisomerase IIa

in the identification of novel effective inhibitors. Different techniques and workflows have been reported in literature with the goal to prioritize possible potent hits. In this context, different virtual screening strategies have been deployed for the identification of novel Hepatitis C Virus (HCV) inhibitors

of X-Score to calculate the binding affinity and using ligplot to measure protein-ligand interactions. Fifteen compounds that possess good inhibitory activity against EhOASS active site were identified that may act as potential high affinity inhibitors. In vitro screening of a few commercially

In silico identification of novel PKC bII inhibitors: ligand and receptor based pharmacophore modeling, virtual screening, and molecular dynamics study

The implementation of a novel sequential computational approach that can be used effectively for virtual screening and identification of prospective ligands that bind to trypanothione reductase (TryR) is reported. The multistep strategy combines a ligand-based virtual screening for building