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Molecular Modelling Studies of Novel COX-2 Inhibitors

Molecular modelling uses theoretical and computational chemistry, which offers insight into the nature of molecular systems. This chapter highlights the theoretical explanation of molecular modelling methods and describes the designing of novel tyrosine COX-2 inhibitors using molecular modelling as an example. As a first step, fragment-based drug design is used to design the novel tyrosine analogues and ligand-based drug design such as QSAR, and pharmacophore was used to identify the descriptors, ensemble of steric and electronic features, which is responsible for the selective COX-2 inhibition. The next step, structure-based drug design, was used to analyses intra- and intermolecular interactions in the drug receptor system to improve the binding affinity and pharmacokinetic properties. Finally, the pharmacokinetic and toxicity properties were predicted quantitatively using rationalization of observed structure-activity relationships and the results are reported.