Topological estimation of proton-ligand formation constants: A multivariate analysis

A method, based on multivariate analysis is described to estimate proton-li gand formation constants of salicylhydroxamic derivatives ( and thus to est imate their physiological activity) using topological and electronic descri ptors. Topological descriptors used are the Wiener (W)-; the quasi-Wiener ( W*)-; and the Szeged (Sz)- indices. The frontier molecular orbital energies (E-H, E-L and E-T) are the electronic descriptors used. The results have s hown that no-univariate correlation is possible with any of the topological indices used (W, W*, Sz). However, moderate univariate correlation is obse rved with total pi -electron energy (E-T). Excellent correlations are found in penta-variate correlation involving W, W*, Sz, E-T,and E-H (energy of h ighest occupied molecular orbital).