Histone deacetylase inhibitors have gained a great deal of attention recently for the treatment of cancers and inflammatory diseases. So design of new inhibitors is of great importance in pharmaceutical industries and labs. Creating pharmacophor models in order to design new molecules or search a library for finding lead compounds is of great interest. This approach reduces the overall cost ass...

Three dimensional pharmacophores and pharmacophore searches are well established in virtual screening and have been applied successfully in many prospective and retrospective drug discovery campaigns [1]. While the pharmacophore concept offers an easy and abstract understanding of molecular properties, plenty of user intervention is required to define feasible models. Recently, Silicos NV provi...

A combined ligand and structure-based drug design approach provides a synergistic advantage over either methods performed individually. Present work bestows a good assembly of ligand and structure-based pharmacophore generation concept. Ligand-oriented study was accomplished by employing the HypoGen module of Catalyst in which we have translated the experimental findings into 3-D pharmacophore ...

We have recently presented a new pharmacophore design method that allows for the incorporation of the inherent flexibility of a target active site. The flexibility of the enzymatic system is described by collecting many conformations of the uncomplexed protein; this ensemble of conformational states can come from a molecular dynamics (MD) simulation, multiple crystal structures, or many NMR str...

In recent years, indole derivatives have acquired conspicuous significance due to their wide spectrum of biological activities. It is well known fact that the indole nucleus is present as a structural unit in many natural products. Synthesis and biological evaluation of indole derivatives have been a topic of special interest to organic and medicinal chemists. A number of indole derivatives hav...

In recent years an effort has been made to supplement traditional methods for drug discovery by computer-assisted “structure-based design.” The structure-based approach involves (among other issues) reasoning about the geometry of drug molecules (or ligands) and about the different spatial conformations that these molecules can attain. This is a preliminary report on a set of tools that we are ...

histone deacetylase inhibitors have gained a great deal of attention recently for the treatment of cancers and inflammatory diseases. so design of new inhibitors is of great importance in pharmaceutical industries and labs. creating pharmacophor models in order to design new molecules or search a library for finding lead compounds is of great interest. this approach reduces the overall cost ass...

The ginkgolides represent a challenge for the organic chemist owing to their unique cage structure and their high potential biological activity. They were found to be potential PAF antagonists. The results of studies carried out in our laboratory are discussed, leading to conclusions on ginkgolides quantitative structure±activity relationship by using CoMFA and the probable pharmacophore and th...

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