A quantitative structure-activity relationship study on serotonin 5-HT6 receptor ligands: indolyl and piperidinyl sulphonamides
作者： B.K. Sharma , P. Singh , K. Sarbhai , Y.S. Prabhakar
DOI: 10.1080/10629361003773997
关键词: Topological distance 、 Adjacency matrix 、 Quantitative structure–activity relationship 、 5-HT6 receptor 、 Stereochemistry 、 Molecule 、 Serotonin 、 Ring (chemistry) 、 Binding affinities 、 Chemistry
摘要: The serotonin 5-HT6 binding affinity of indolyl- and piperidinyl-sulphonamide derivatives has been analysed with topological molecular features DRAGON software. Analysis the structural in conjunction biological endpoints combinatorial protocol multiple linear regression (CP-MLR) led to identification 25 descriptors for modelling activity. study clearly suggested role an average Randic-type eigenvector-based index from adjacency matrix, VRA2, number secondary aliphatic amines, nNHR, sum distance between N O, T(N···O), ring tertiary carbon atoms, nCrHR, CH2RX type fragment, C-006, a structure optimize affinities titled compounds. PLS analysis confirmed dominance information content CP-MLR identified activity when compared those leftover ones.
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