Novel N-Acylated Benzimidazolone Derivatives: Synthesis, 2D-QSAR and Targets Prediction

A series of novel N-acylated benzimidazolone derivatives, were synthesized from 4-aminobenzoic acid, and their antifungal activities against Botrytis cinerea were evaluated by spore germination assay. Preliminary results indicated that most of the benzimidazolone derivatives had inhibitory effect on spore germination, among which 6-carboxylate substituted derivatives were more effective than its 5-substituted regioisomers. Furthermore, 2D-quantitative structureactivity relationship (2D-QSAR) studies revealed good predictive and statistically significant QSAR models, as well as highlighted that the activities were strongly influenced by the type of introduced acyl groups in the benzimidazolone moiety. Potential targets of the title compounds were predicted using ligand profiling and validated by molecular docking, and the results implied that the title compounds might be a new type of fatty acid synthetase inhibitor.