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
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 r2 of 0.996 (0.984) with an estimated standard error of 0.109 (0.209).
Conclusion: Both CoMFA and CoMSIA models provided valuable insight into the structural requirements for improving the
activity of then CCR5 antagonists.