Topological modeling of benzodiazepine receptor binding

Abhilash Thakur; Mamta Thakur; Padmakar Khadikar

doi:10.1016/j.bmc.2003.08.014

Topological modeling of benzodiazepine receptor binding

Bioorg Med Chem. 2003 Nov 17;11(23):5203-7. doi: 10.1016/j.bmc.2003.08.014.

Authors

Abhilash Thakur¹, Mamta Thakur, Padmakar Khadikar

Affiliation

¹ Department of Chemistry, Bhopal institute of Technology & Science, Bhopal, India.

PMID: 14604684
DOI: 10.1016/j.bmc.2003.08.014

Abstract

The present study reports the QSAR modeling of benzodiazepine receptor binding affinity (pIC(50)) for a large set of 70 benzodiazepine receptor ligands. The step-wise regression analysis indicated that out of the large pool of molecular descriptors used only hydration energy (He), hydrophobic parameter (pi(3,5)), steric parameter (E(s)(2,6)) are useful for giving statistically significant models. The results are discussed critically using multivariate regression analysis and cross-validation method.

MeSH terms

Ligands
Models, Molecular
Protein Binding
Quantitative Structure-Activity Relationship
Receptors, GABA-A / chemistry
Receptors, GABA-A / metabolism*

Substances

Ligands
Receptors, GABA-A