Abstract

QSAR STUDY ON BENZODIFURAN ANALOGS AS POTENT 5-HT2A RECEPTOR AGONISTS WITH OCULAR HYPOTENSIVE ACTIVITY

Manju Choudhary and Brij Kishore Sharma*

ABSTRACT

The 5-HT2A receptor binding affinities of the benzodifuran analogs have been quantitatively analyzed in terms of Dragon descriptors. The derived QSAR models have provided rationales to explain the binding affinity of titled compounds. The associations of polarizability to the path length 6 of Geary autocorrelation (GATS6p) and Sanderson electronegativity to path length 3 of Geary autocorrelation (GATS3e) have shown the prevalence of atomic properties and charge content in terms of 1st and 10th order topological charge indices (GGI1 and GGI10) to explain the binding affinity. A lower value of the molecular electrotopological variations (DELS) and higher rotatable bond fraction in a molecule (RBF) are favorable to the activity. The derived models and participating descriptors in them have suggested that the substituents of benzodifuran moiety have sufficient scope for further modification.

Keywords: QSAR, benzodifuran analogs, 5-HT2A agonists, IOP, binding affinity, combinatorial protocol in multiple linear regression (CP-MLR).