title: 3D-QSAR Studies on the Biological Activity of Imidazolidinylpiperidinylbenzoic Acids as Chemokine Receptor Antagonists.
abstract: BACKGROUND
  Human immunodeficiency virus type 1 (HIV-1) infection ultimately leading to acquired immunodeficiency syndrome (AIDS), remains a significant problem. CCR5 is a member of the chemokine receptor family that is utilized in the early stage of the replication cycle by the most commonly transmitted M-tropic strains of HIV-1. In this study, we developed 3D-QSAR models using CoMFA and CoMSIA methods on a series of 71 imidazolidinylpiperidinylbenzoic acid CCR5 antagonists, in order to better understand the substituent requirements and get more potent antagonists of CCR5.
  
  
  METHODS
  The research of 3D-QSAR modeling of imidazolidinylpiperidinylbenzoic acids as chemokine receptor 5 (CCR5) antagonists was conducted using comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA).
  
  
  RESULTS
  For this study, a dataset containing 71 imidazolidinyl-piperidinyl-benzoic acids was divided into a training set of 22 compounds and a test set of 49 compounds. The results obtained from the CoMFA/CoMSIA model exhibited a statistical significance r(2) of 0.996 (0.984) with an estimated standard error of 0.109 (0.209).
  
  
  CONCLUSIONS
  Both CoMFA and CoMSIA models provided valuable insight into the structural requirements for improving the activity of then CCR5 antagonists.
authors.forename: Chunqi
authors.initials: C
authors.lastname: Hu
authors.forename: Tao
authors.initials: T
authors.lastname: Li
authors.affiliation: Department of Pharmacy, Zhejiang Medical College, 481 Binwen Road, Hangzhou 310053, P.R. China. ddwwtt@163.com.
authors.forename: Wenting
authors.initials: W
authors.lastname: Du
mesh_terms: D001565:Benzoates / Q000737:chemistry* / Q000494:pharmacology*; D065100:CCR5 Receptor Antagonists / Q000737:chemistry* / Q000494:pharmacology*; D017076:Computer-Aided Design; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D010880:Piperidines / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D001565:Benzoates; D065100:CCR5 Receptor Antagonists; D010880:Piperidines