Pharmacophore modelling as useful tool in the lead compounds identificationand optimization

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The goal of computer-aided molecular design methods in modern medicinal chemistry is to reducethe overall cost and time associated to the discovery and development of a new drug by identifyingthe most promising candidates to focus the experimental efforts on. Very often, many drugdiscovery projects have reached already a well-advanced stage before detailed structural data on theprotein target have become available. A possible consequence is that often, medicinal chemistsdevelop novel compounds for a target using preliminary structure–activity information, togetherwith the theoretical models of interactions. Only responses that are consistent with the workinghypothesis contribute to an evolution of the used models. Within this framework, thepharmacophore approach has proven to be successful, allowing the perception and understanding ofkey interactions between a receptor and a ligand[1]. In recent years, our research group exploitedthis useful modeling tool with the aim to identify new chemical entities and/or optimizing knownlead compounds to obtain more active drugs in the field of antitumor, antiviral, and antibacterialdrugs. In this communication, we present an overview of our recent works in which we used thepharmacophore modelling approach combined with induced fit docking, 3D-QSAR approach, andHTVS for the analysis of drug-receptor interactions and the discovery of new inhibitors of IKKβ,Bcl-xl, and c-kit tyrosine kinase, all targets involved into the initiation and the development ofdifferent types of cancer[2-5].
Lingua originaleEnglish
Numero di pagine1
Stato di pubblicazionePublished - 2012


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