Virtual screening of nutraceutical components

Giosué COSTA, University Magna Graecia of Catanzaro

Drug development is the process of bringing a new pharmaceutical drug to the market once a lead compound has been identified through the process of drug discovery. Historically, drugs were discovered through identifying the active ingredient from traditional remedies or by serendipitous discovery. Today, the essential tools to speed up this process are Bioinformatics and Cheminformatics, scientific disciplines that have evolved in recent decades at the interface between chemistry, biology and computer science; and, excluding the clinical trials, they are playing important roles in every stage of drug discovery pipeline.

Theoretical studies and in silico methods as virtual screening (VS), by means of high performing computers, recently represent new innovative approaches in the drug discovery process.  The aim of virtual screening is to identify molecules of novel chemical structure that bind to the macromolecular target of interest. Thus, success of a VS is defined in terms of finding interesting new scaffolds rather than the total number of hits.

The first step in VS is to construct a database of  natural products (NP), in which the structural information of each single molecule are stored in a single file; the second one, regards the preparation of the target, downloaded from the PDB. We used the Glide software for molecular docking simulations in structure based VS. For each molecule of NP, Glide tries to identify the best way of interaction between the molecule and the receptor; finally, a score is assigned to the complex formed, taking into account all the binding contributions that are established in the complex. Finally, in our works, potentially actives compounds are identified, and some of these are also experimentally tested, in term of enzyme inhibition.

 
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