QSAR study for diarylguanidines, noncompetitive NMDA receptor antagonists. A new topological index AAd derived from local invariants of the chemical graphs of diarylguanidines

Abstract

The binding affinities for NMDA receptor ion channel and σ receptor sites of four classes of diarylguanidines have been correlated with values of molecular descriptors implemented in CODESSA and PRECLAV programs: twenty-one derivatives of N, N′ - diphenylguanidines type (1), eight N, N′ - dinaphthylguanidines type (2), eighteen N - naphthyl - N′ - phenylguanidines type (3) and two miscellaneous guanidines (4). A new topological index AAd based on local invariants of the chemical graphs has been defined and used in QSAR studies generating an increasing of correlation coefficient value r. ©ARKAT.