QSAR study on the affinity of some arylpiperazines towards the 5-HT1A/alpha1-adrenergic receptor using the E-state index.
QSAR models represent the relationship of biological activity with either physicochemical parameters or structural indices. QSAR study was performed on some arylpiperazines as 5-HT(1A)/alpha(1)-adrenergic receptor antagonists using E-state indices to identify the pharmacophoric requirements. It was found that some of the atoms played important roles to both activities and some played important role in selectivity of compound to the 5-HT(1A) antagonistic activity. The presence of COONHPr group at the ortho-position of the phenyl ring might be disadvantageous and Br at meta-position might be conducive to the activity. COOPr at the ortho-position might be disfavored the adrenergic alpha(1)-antagonistic activity, thus increase the selectivity.
Debnath
Bikash
B
Department of Pharmaceutical Technology, PO Box 17020, Jadavpur University, Kolkata, India.
Samanta
Soma
S
Naskar
Sudip Kumar
SK
Roy
Kunal
K
Jha
Tarun
T
D058668:Adrenergic alpha-1 Receptor Antagonists; D001555:Benzene Derivatives / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D007700:Kinetics; D008956:Models, Chemical; D010879:Piperazines / Q000737:chemistry* / Q000378:metabolism* / Q000494:pharmacology; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D044282:Receptor, Serotonin, 5-HT1A / Q000737:chemistry / Q000378:metabolism*; D018340:Receptors, Adrenergic, alpha-1 / Q000737:chemistry / Q000378:metabolism*; D058829:Serotonin 5-HT1 Receptor Antagonists; D012984:Software
D058668:Adrenergic alpha-1 Receptor Antagonists; D001555:Benzene Derivatives; D010879:Piperazines; D018340:Receptors, Adrenergic, alpha-1; D058829:Serotonin 5-HT1 Receptor Antagonists; D044282:Receptor, Serotonin, 5-HT1A