Exploration of Fungicidal Activity and Mode of Action of Ferimzone Analogs.

Lead discovery and molecular target identification are important for developing novel pesticides. Scaffold hopping, an effective approach of modern medicinal and agrochemical chemistry for a rational design of target molecules, is aiming to design novel molecules with similar structures and similar/better biological performance. Herein, 24 new ferimzone derivatives were designed and synthesized by a scaffold-hopping strategy. In vitro bioassays indicated that compound 5o showed similar potency to ferimzone against Cercospora arachidicola and 2-fold higher potency than ferimzone against Alternaria solani. Compounds 5q, 6a, and 6d displayed fungicidal activity with EC50 values ranging from 1.17 to 3.84 µg/mL against Rhizoctonia solani, and compounds 5q and 6a displayed 1.6-1.8-fold higher activity than ferimzone against Fusarium graminearum. The in vivo bioassays at 200 µg/mL indicated that compound 5q was more potent than ferimzone against Pyricularia oryzae (90% vs 70% efficacy, respectively). Density functional theory (DFT) calculations elucidated the structure-energy relationship. Although the mode of action of ferimzone is still unclear, studies suggested that compound 5q significantly inhibited the growth and reproduction of R. solani, and its energy metabolism pathways (e.g., starch, sucrose, lipids, and glutathione) were seriously downregulated after a 5q treatment.

Theory and Simulation for Traffic Characteristics on the Highway with a Slowdown Section.

We study the traffic characteristics on a single-lane highway with a slowdown section using the deterministic cellular automaton (CA) model. Based on the theoretical analysis, the relationships among local mean densities, velocities, traffic fluxes, and global densities are derived. The results show that two critical densities exist in the evolutionary process of traffic state, and they are significant demarcation points for traffic phase transition. Furthermore, the changing laws of the two critical densities with different length of limit section are also investigated. It is shown that only one critical density appears if a highway is not slowdown section; nevertheless, with the growing length of slowdown section, one critical density separates into two critical densities; if the entire highway is slowdown section, they finally merge into one. The contrastive analysis proves that the analytical results are consistent with the numerical ones.