Acta Pharm. 50 (2000) 303-313

Original scientific paper  
 

QSAR analysis of indolealkylamine receptor binding using Szeged index

MANORAMA MANDLOI,1  VIJAY K. AGRAWAL,2  KESHAV C. MATHUR,2 
SNEHA KARMARKAR3  and  PADMAKAR V. KHADIKAR3*

1Department of Chemistry, Holkar Model Science College, Indore 452 001, India
2Department of Chemistry, A.P.S. University, Rewa 486 003, India
3Research Division, Laxmi Pest and Fumigation Pvt. Ltd., 3, Khatipura, Indore 452 007, India
Received March 17, 1999      Accepted October 16, 2000

The newly introduced Szeged index (Sz) for a series of indolealkylamines has been calculated and correlated with receptor binding potency (log Ki). The analyses have shown that univariate correlation splits into two categories providing statistically significant QSAR models. When subjected to multiple regression analysis, the data gave excellent results wherein no splitting was needed. The results obtain by using (Sz) index are compared critically with those obtained from the Wiener index (W) showing that (Sz) gives slightly better results than W.


Keywords: QSAR, indolealkylamines, receptor binding, Szeged index, topological modelling