Quantitative structure–activity relationship (QSAR) analysis for recently synthesized N-[3-(4-benzylpiperidin-1- yl)propyl]-N,N’-diphenylureas derivatives was studied for their CCR5 antagonists as anti-HIV-1 agents [1]. The statistically significant 2D-QSAR model (r2 = 0.9493; q2 = 0.7653; F test = 42.09; r2 se = 0.1672; q2 se = 0.3597; pred_r2 = 0.5311; pred_r2se = 0.5001) were developed using molecular design suite (VLifeMDS 4.2). The study was performed with 20 compounds (data set) using random selection and manual selection methods used for the division of the data set into training and test set. Multiple linear regression (MLR) methodology with stepwise (SW) forward-backward variable selection method was used for building the QSAR models. The results of the 2D-QSAR models were further compared with 3D-QSAR models generated by kNN-MFA, (k-Nearest Neighbor Molecular Field Analysis). The statistical significant model (q2 = 0.4644; q2se = 04751; pred_r2 = 0.4332; pred_r2se = 0.4890) were developed using molecular design suite (VLifeMDS 4.2) these investigating the substitutional requirements for the favorable anti-HIV-1 agents. The results derived may be useful in further designing novel N,N’-diphenylurea derivatives as CCR5 antagonists prior to synthesis.
