Pharmacophore modeling and atom-based 3D-QSAR studies of tricyclic selective monoamine oxidase A inhibitors

Mugdha R. Suryawanshi; Vithal M. Kulkarni; Kakasaheb R. Mahadik; Sharad H. Bhosale

Abstract

Pharmacophore modeling and atom-based 3D-QSAR studies of tricyclic selective monoamine oxidase A inhibitors

Author(s): Mugdha R. Suryawanshi, Vithal M. Kulkarni, Kakasaheb R. Mahadik, Sharad H. Bhosale

The application of first generation nonselective MAO-A inhibitors has been diminished because of their severe side effects however lately selective MOA-A inhibitors are being developed for the treatment of depression. A series of tricyclic[6,5,6]/[6,6,6] compounds have been reported as selective MOA-A inhibitors. In order to understand the structural requirement of these MAO–A inhibitors a ligand based pharmacophore and atom-based 3D-QSAR model have been developed. A four-point pharmacophore has been generated with three hydrogen bond acceptors (A) and one aromatic ring(R) denoted as A1, A2, A3, and R8. The atom based 3D-QSAR model was generated with good predictability (q2= 0.6229) as well as fitness (r2= 0.9595). The results of ligand-based pharmacophore hypothesis and atom based 3D-QSAR give detailed structural insights as well as highlights important binding features of tricyclic derivatives as selective MAO-A inhibitors.

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