The Shule River Basin is an ecologically fragile area in arid zone. To understand the state of land eco-security, the Environment-Economic-Society model was applied to build a land eco-security evaluation index system in the Shule River Basin. An entropy-weighted and matter-element model was built for eco-security evaluation from 2005 to 2014. Principal component analysis was used to quantitatively study the limiting factors of land ecological security. The result showed: the direction of development of the state of land eco-security in the Shule River Basin from 2005 to 2014 was characterized by “unsafe (No₄) → safe (No₁),” and presented an upward trend. The land eco-security status during 2005–2007 was in the “Unsafe” state and the state changed to “Critical Safe” in 2008–2009, “Safer” in 2010–2011, but “Safe” in 2012–2014. The key factors that affected land eco-security in the Shule River Basin were Per Capita Arable Land, Forest Cover Rate, Per Capita Water Resources, Water Production Modulus, the Tertiary Industry Output Value, and GDP Ratio and Water Consumption. Among them, Forest Cover Rate and Water Production Modulus had the greatest impact, with principal component loads of up to 0.973 and 0.968, respectively. The result of this study is expected to serve as reference and support for the conservation and management of Shule River Basin to ensure sustainable development.

The economic and social functions of water provision have become increasingly important with the gradual scarcity of water resources due to global change. We assessed the spatial and temporal dynamics of the value of ecosystem water-provisioning services in terms of the monetary value shown in the Shule River Basin from 2000 to 2022 to sustain the structure, functionality, and stability of ecosystems. This provides an important reference for the optimization of ecosystem services in the basin and the scientific allocation of water resources. Furthermore, elucidating the spatial and temporal evolution of ecosystem water-provisioning services in the Shule River Basin and understanding their driving mechanisms are important for local sustainable economic development. Analyses were performed using a Geographic Information System (GIS) platform and a geodetector model. The findings were as follows: (1) The value of ecosystem water-provisioning services (measured in monetary terms) in the Shule River Basin showed a fluctuating but increasing trend from 2000 to 2022. (2) The significant fluctuations in the monetary value of ecosystem services from 2000 to 2006 could be primarily attributed to factors such as low precipitation, high temperatures, population growth, and subsequent urban expansion. Conversely, a continuous upward trend in ecosystem service values (ESV) related to water provisioning, which was attributed to enhancements in land cover and increases in agriculture, forestry, grassland, and water bodies, coupled with increased precipitation, occurred from 2006 to 2022. (3) Different factors had different impacts on the ESV. Following the order of decreasing importance, these were land cover, land-use type, topographic surface (represented by the DEM), precipitation, temperature, population density, and economic activity (represented by nighttime lighting). The spatiotemporal evolution of water-provisioning ecosystem services in the Shule River Basin and its driving mechanisms are important for the sustainable development of the local economy. These research findings can provide valuable references for future water conservation and sustainable utilization in areas facing similar challenges.

Aflatoxins (AFs) are highly carcinogenic metabolites produced by Aspergillus species that can contaminate critical food staples, leading to significant health and economic risks. The cytochrome P450 monooxygenase AflG catalyzes an early step in AF biosynthesis, resulting in the conversion of averantin (AVN) to 5′-hydroxy-averantin. However, the molecular mechanism underlying the AflG-AVN interaction remains unclear. Here, we sought to understand the structural features of AflG in complex with AVN to enable the identification of inhibitors targeting the AflG binding pocket. To achieve this goal, we employed a comprehensive approach combining computational and experimental methods. Structural modeling and microsecond-scale molecular dynamics (MD) simulations yielded new insights into AflG architecture and unveiled unique ligand binding conformations of the AflG-AVN complex. High-throughput virtual screening of more than 1.3 million compounds pinpointed specific subsets with favorable predicted docking scores. The resulting compounds were ranked based on binding free energy calculations and evaluated with MD simulations and in vitro experiments with Aspergillus flavus. Our results revealed two compounds significantly inhibited AF biosynthesis. Comprehensive structural analysis elucidated the binding sites of competitive inhibitors and demonstrated their regulation of AflG dynamics. This structure-guided pipeline successfully enabled the identification of novel AflG inhibitors and provided novel molecular insights that will guide future efforts to develop effective therapeutics that prevent AF contamination.