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A series of cyclic energetic derivatives based on nitroguanidine and 1,1-diamino-2,2-dinitroethene were theoretically designed. The spatial structures, infrared spectrometry, heats of formation, electronic structures, detonation properties, and thermal stabilities of these designed compounds were fully investigated by density functional theory. It is found that all the designed compounds have moderate stabilities (bond dissociation energies range from 11.3 to 99.0 kJ mol-1), high crystal densities (from 1.9589 to 2.00188 g cm-3), high positive heats of formation (from 649.6 to 1060.8 kJ mol-1) and high positive heats of detonation (from 1074.77 to 1332.06 cal g-1) which lead to the excellent detonation properties (detonation velocities range from 8.71 to 9.05 km s-1 while detonation pressures range from 35.47 to 38.55 GPa). Electronic structures such as electrostatic potentials on the surface, electronic densities, highest occupied molecular orbitals, lowest unoccupied molecular orbitals and their energy gaps were also simulated to give a better understanding of chemical and physical properties of these compounds. All the data may shine lights on the explosive searching and synthesis.

Obesity is an unhealthy condition associated with various diseases characterized by excess fat accumulation. However, in China, the prevalence of obesity is 14.1%, and it remains challenging to achieve weight loss or resolve this issue through clinical interventions. Sanghuangpours vaninii (SPV) is a nutritional fungus with multiple pharmacological activities and serves as an ideal dietary intervention for combating obesity. In this study, a long-term high-fat diet (HFD) was administered to induce obesity in mice. Different doses of SPV and the positive drug simvastatin (SV) were administered to mice to explore their potential anti-obesity effects. SPV regulated weight, serum lipids, and adipocyte size while inhibiting inflammation and hepatic steatosis. Compared with the vehicle-treated HFD-fed mice, the lowest decreases in total cholesterol (TC), triglycerides (TG), and low-density lipoprotein cholesterol (LDL-C) were 9.72%, 9.29%, and 12.29%, respectively, and the lowest increase in high-density lipoprotein cholesterol (HDL-C) was 5.88% after treatment with different doses of SPV. With SPV treatment, the analysis of gut microbiota and serum lipids revealed a significant association between lipids and inflammation-related factors, specifically sphingomyelin. Moreover, Western blotting results showed that SPV regulated the toll-like receptor (TLR4)/nuclear factor kappa B (NF-κB) signaling pathway in HFD-diet mice, which is related to inflammation and lipid metabolism. This research presents empirical proof of the impact of SPV therapy on obesity conditions.