Development of 3D-QSAR models in cyclic ureidobenzenesulfonamides: human beta3-adrenergic receptor agonist

Sushil K Kashaw; Lalit Rathi; Pradeep Mishra; Anil K Saxena

doi:10.1016/s0960-894x(03)00491-8

Development of 3D-QSAR models in cyclic ureidobenzenesulfonamides: human beta3-adrenergic receptor agonist

Bioorg Med Chem Lett. 2003 Aug 4;13(15):2481-4. doi: 10.1016/s0960-894x(03)00491-8.

Authors

Sushil K Kashaw¹, Lalit Rathi, Pradeep Mishra, Anil K Saxena

Affiliation

¹ Medicinal Chemistry Division, Central Drug Research Institute, Lucknow 226001, India.

PMID: 12852947
DOI: 10.1016/s0960-894x(03)00491-8

Abstract

Pharmacophoric mapping based on 3D-QSAR studies is performed on sixteen cyclic ureidobenzenesulfonamides for their beta(3)-adrenergic receptor agonistic activity. The best 3D-QSAR model (with r(2)=0.877) which described the properties and distributions of 5-biophoric and 2-secondary biophoric sites, showed a good correlation between the observed and predicted activity both in training and test.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Adrenergic beta-3 Receptor Agonists*
Adrenergic beta-Agonists / chemical synthesis*
Adrenergic beta-Agonists / pharmacology*
Chemical Phenomena
Chemistry, Physical
Humans
Models, Molecular
Molecular Conformation
Quantitative Structure-Activity Relationship
Sulfonamides / chemical synthesis*
Sulfonamides / pharmacology*

Substances

Adrenergic beta-3 Receptor Agonists
Adrenergic beta-Agonists
Sulfonamides