Hanumantharao P, Sambasivarao S V, Soni Love K, Gupta A K, Kaskhedikar S G
Molecular Modelling Study Group, CADD Laboratory, Department of Pharmacy, S.G.S.I.T.S., 23 Park Road, Indore 452003, M.P., India.
Bioorg Med Chem Lett. 2005 Jun 15;15(12):3167-73. doi: 10.1016/j.bmcl.2005.03.119.
A quantitative structure-activity relationship study on a series of substituted benzene sulfonamide-3-pyridylethanolamines with beta3-adrenergic receptor agonist activity was made using a combination of various physiochemical descriptors. Several significant equations with good co-efficients of correlation (0.930) were obtained; the two models were selected using predictive ability of equations for test set. Both models highlight some common important structural features, that is, high electrostatic potential energy and the lipophilic nature of the molecule, favorable for beta3-adrenergic receptor agonist activity.
