Pharmacophore modeling and conformational analysis in the gas phase and in aqueous solution of regioisomeric melatonin analogs. A theoretical and experimental study
New 2-(N-acylaminoalkyl)indoles have been synthesized and characterized. Optimized geometry and theoretical calculations have been computed using DFT methods. Conformational dependence in the gas phase and in aqueous solution has been investigated. Pharmacophoric properties indicate their ability as antagonist melatoninergic ligands.