Exploring three-dimensional quantitative structural activity relationship (3D-QSAR) analysis of SCH 66336 (Sarasar) analogues of farnesyltransferase inhibitors

3D-QSAR analysis of a set of 37 analogues of SCH 66336 (Sarasar) was performed by most widely used computational tool, molecular field analysis (MFA) to investigate the substitutional requirements for the favorable receptor-drug interaction and to derive a predictive model that may be used for the designing of a novel farnesyltransferase inhibitors (FTIs). Regression analysis was carried out using genetic partial least squares (G/PLS) method. A highly predictive and statistically significant model was generated. The predictive ability of the model developed was assessed using a test set of six compounds (r2pred as high as 0.791). The analyzed MFA model has demonstrated a good fit, having r2 value of 0.967 and cross-validated coefficient r2cv value as 0.921.

Graphical abstractMolecular field analysis (MFA) has been performed on farnesyltransferase inhibitors (FTIs) to investigate the substitutional requirements for the favorable receptor-drug interaction and to derive a predictive model. Figure optionsDownload full-size imageDownload as PowerPoint slide