Conformational Analysis using 2D NMR Spectroscopy Coupled with Computational Analysis as an Aid in the Alignment Procedure of 3DQSAR Studies

The alignment of molecules in 3D-QSAR studies is an important step that affects considerably the outcome and the quality of CoMFA and CoMSIA models and subsequently the drug design and synthesis. Several applications will be reviewed with regard to the flexibility of the structures involved and the alignment procedures applied. Emphasis will be given to the contribution of NMR spectroscopy coupled with theoretical calculations to provide bioactive conformers in environments, which mimic the biological site of action. The aim of this review article is to inform medicinal chemists involved in the design and synthesis of novel drugs about the existing weaponry, which can be of aid in their research work.