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http://nopr.niscpr.res.in/handle/123456789/20976| Title: | Topological estimation of proton-ligand formation constants: A multivariate analysis |
| Authors: | Karmarkar, Sneha Khadikar, Padmakar V. Mandloi, Manorama Joshi, Shobha Agrawal, Vijay K |
| Issue Date: | Jan-2001 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | A method, based on multivariate analysis is described to estimate proton-ligand formation constants of salicylhydroxamic derivatives (and thus to estimate their physiological activity) using topological and electronic descriptors. Topological descriptors used are the Wiener (W)-; the quasi-Wiener (W*)-; and the Szeged (Sz)- indices. The frontier molecular orbital energies (EH, EL and ET) are the electronic descriptors used. The results have shown that no-univariate correlation is possible with any of the topological indices used (W, W*, Sz). However, moderate univariate correlation is observed with total π-electron energy (ET). Excellent correlations are found in penta-variate correlation involving W, W*, Sz, ET and EH (energy of highest occupied molecular orbital). |
| Page(s): | 12-22 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.40A(01) [January 2001] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 40A(1) 12-22.pdf | 1.71 MB | Adobe PDF | View/Open |
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