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Cytochrome  bc   1  complex is an important component of cellular respiratory chain, and it is also an important target enzyme to inhibit the growth of plant pathogens. Using cytochrome  bc   1  complex as the target enzyme, twenty-three novel nopol-based 1,2,4-triazole-thioether compounds were designed and synthesized from natural preponderant resource  β -pinene, and their structures were confirmed by FT-IR, NMR, ESI-MS and elemental analysis. The  in vitro  antifungal activity of the target compounds  5a-5w  was preliminarily evaluated against eight plant pathogens at the concentration of 50 µg/ml. The bioassay results showed that the target compounds exhibited the best antifungal activity against  Physalospora piricola , in which compounds  5b  (R=  o -CH 3  Ph),  5e  (R= o-OCH 3  Ph),  5h  (R=  o -F Ph),  5m  (R=  o -Br Ph),  5o  (R=  m,m -OCH 3  Ph), and  5r  (R=  p -OH Ph) had inhibition rates of 91.4, 83.3, 86.7, 83.8, 91.4 and 87.3%, respectively, much better than that of the positive control chlorothalonil. Also, compound  5a  (R= Ph) had inhibition rate of 87.9% against  Rhizoeotnia solani , and compound  5b  (R=  o -CH 3  Ph) had inhibition rates of 87.6 and 89% against  Bipolaris maydis  and  Colleterichum orbicala , respectively. In order to develop novel and promising antifungal compounds against  P. piricola , the analysis of three-dimensional quantitative structure-activity relationship (3D-QSAR) was carried out using the CoMFA method on the basis of their antifungal activity data, and a reasonable and effective 3D-QSAR model ( r2    = 0.944,  q2    = 0.685) has been established. In addition, the theoretical study of molecular docking revealed that the target compounds could bind to and interact with the site of cytochrome  bc   1  complex.

Synthesis, 3D-QSAR and Molecular Docking Study of Nopol-Based 1,2,4-Triazole-Thioether Compounds as Potential Antifungal Agents