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).
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