Development of 3D-QSAR models in cyclic ureidobenzenesulfonamides: human beta3-adrenergic receptor agonist.
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.
Kashaw
Sushil K
SK
Medicinal Chemistry Division, Central Drug Research Institute, Lucknow 226001, India.
Rathi
Lalit
L
Mishra
Pradeep
P
Saxena
Anil K
AK
D058667:Adrenergic beta-3 Receptor Agonists; D000318:Adrenergic beta-Agonists / Q000138:chemical synthesis* / Q000494:pharmacology*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006801:Humans; D008958:Models, Molecular; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000138:chemical synthesis* / Q000494:pharmacology*
D058667:Adrenergic beta-3 Receptor Agonists; D000318:Adrenergic beta-Agonists; D013449:Sulfonamides