title: Quantitative structure-activity relationship analysis of aryl alkanol piperazine derivatives with antidepressant activities.
abstract: Quantitative structure-activity relationship analysis for recently synthesized aryl alkanol piperazine derivatives was studied for their antidepressant activities. The statistically significant 2D-QSAR models (r(2)>0.924, r(-CV)(2)>0.870, r(-pred)(2)>0.890) were developed using genetic function approximation (GFA) when the number of descriptors in equation was set to four, indicating the descriptors of Atype_C_6, Dipole-mag, S_sssCH and Jurs-PNSA-3 mainly influence the 5-hydroxytryptamine (5-HT) reuptake inhibition activity while the descriptors of HOMO, PMI-mag, S_sssN and Shadow-XZ may chiefly control the noradrenaline (NA) reuptake inhibition activity. The results of the 2D-QSAR models were further compared with 3D-QSAR models generated by molecular field analysis (MFA), investigating the substitutional requirements for the favorable receptor-drug interaction and providing useful information in the characterization and differentiation of their binding sites. The results derived may be useful in further designing novel antidepressants prior to synthesis.
authors: College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, China.
authors: Ke-Xian
authors: KX
authors: Chen
authors: Zu-Guang
authors: ZG
authors: Li
authors: Hai-Ying
authors: HY
authors: Xie
authors: Jian-Rong
authors: JR
authors: Gao
authors: Jian-Wei
authors: JW
authors: Zou
mesh_terms: D000928:Antidepressive Agents / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D001665:Binding Sites; D015195:Drug Design; D008958:Models, Molecular; D015394:Molecular Structure; D010879:Piperazines / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D012701:Serotonin / Q000378:metabolism
chemical_list: D000928:Antidepressive Agents; D010879:Piperazines; D012701:Serotonin