The comparative molecular similarity index analysis (CoMSIA) model of double-activity quinolones targeting green algae toxicity and bacterial genotoxicity (8:2) was constructed in this paper on the basis of the comprehensive index method. The contour maps of the model were analyzed for molecular modifications with high toxicities. In the CoMSIA model, the optimum number of components n was 7, the cross-validated q2 value was 0.58 (>0.5), the standard deviation standard error of estimate (SEE) was 0.02 (<0.95), F was 1265.33, and the non-cross-validated R2 value was 1 (>0.9), indicating that the model had a good fit and predicting ability. The scrambling stability test parameters Q2, cross-validated standard error of prediction (cSDEP), and dq2/dr2yy were 0.54, 0.25, and 0.8 (<1.2), respectively, indicating that the model had good stability. The external verification coefficient r2pred was 0.73 (>0.6), and standard error of prediction (SEP) was 0.17, indicating that the model had a good external prediction ability. The contribution rates of the steric fields, electrostatic fields, hydrophobic fields, hydrogen bond donor, and acceptor fields were 10.9%, 19.8%, 32.7%, 13.8%, and 22.8%, respectively. Large volume groups were selected for modification of ciprofloxacin (CIP), and the derivatives with increased double-activity characterization values were screened; the increase ratio ranged from 12.31–19.09%. The frequency of derivatives were positive and total energy, bioaccumulation, and environmental persistence was reduced, indicating that the CIP derivatives had good environmental stability and friendliness. Predicted values and CoMSIA model constructed of single activities showed that the CoMSIA model of double activities had accuracy and reliability. In addition, the total scores of the derivatives docking with the D1 protein, ferredoxin-NADP (H) reductases (FNRs), and DNA gyrase increased, indicating that derivatives can be toxic to green algae by affecting the photosynthesis of green algae. The mechanism behind the bactericidal effect was also explained from a molecular perspective.

The present study is based on the application of an interval two-stage stochastic programming (ITSP) model in the Yinma River Basin. A robust method based on interval two-stage robust (ITSR) optimization is introduced to construct an optimization model of water resource distribution in order to solve the problems of water shortage in low-income and high-income areas caused by the unreasonable distribution of water resources. The model would help in reducing the system risk in the Yinma River Basin caused by an excessive pursuit of economic benefits. The model simulations show that the amount of water required for the water resource distribution is significantly reduced after balancing the risks and the water resource distribution of the water use departments is reduced by up to 20%. In addition, the situation of water scarcity of various water use departments shows a decreasing trend. There is no scarcity of water use in Panshi, Yongji, Shuangyang and Jiutai areas. The water shortage of water use departments in other areas is reduced by up to 97%. The allocation of reused water to ecological and environmental departments with higher water demand further solved the water shortage problem in low-income departments in the interval-two-stage planning model. In this study, after the introduction of the robust optimization method in the Yinma River Basin, the stability of the water resources distribution system is significantly improved. In addition, the risk of water use system in the interval-two-stage stochastic model can be avoided.

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The western region of Jilin Province is an ecologically fragile area with scarce water resources. The effective allocation of the limited water resources in order to obtain a higher ecological service value is an urgent requirement. In this paper, an interval fuzzy, double-sided chance-constrained, stochastic programming (IFDCP) model was used based on the interconnected river system network project in the western Jilin Province. With the objective of maximizing the value of regional ecological services, the water diversion and supplement schemes were optimized and adjusted. The model results showed that the restored water surface area of all lakes and ponds in the western region of Jilin Province was higher than the initially planned scheme in the high flow year. The water surface area fulfilled the minimum constraints, but did not fulfill the initial scheme in the normal flow year. In the low flow year, the lower limit of some of the regions had to be decreased in order to meet the allocation of the limited water resources. The proportion of floodwater resource utilization gradually increased with an increase in the flood amount. The ecological service value produced in the normal and high flow years was found to be higher than the initial scheme. The marsh wetland can produce higher ecological service value. Therefore, the core of the model optimization was introducing more water to the marsh wetland after fulfilling the basic consumption of ponds and the reed wetland. In addition, the IFDCP model was more flexible in water diversion and supplement as compared to other models that had been developed previously.

Lianhuaqingwen (LH), one traditional Chinese medicine (TCM), has been used to treat the coronavirus disease 2019 (COVID-19), but its ecotoxicity with potential human health security has not been well investigated. To overcome such adverse effects and improve its medication efficacy, an intelligent multi-method integrated dietary scheme, screening, and performance evaluation approach was developed. Thirteen LH compounds were selected, and the main protease (Mpro) was used as the potential drug target. Resulted information showed that the more compounds of LH added, the higher medication efficacy obtained using multi-method integrated screening system, expert consultation method, and molecular dynamics simulation. Pharmacodynamic mechanism analysis showed that low total energy and polar surface area of LH active compound (i.e., β-sitosterol) will contribute to the best therapeutic effect on COVID-19 using quantitative structure-activity relationships (QSAR) and sensitivity models. Additionally, when mild COVID-19 patients take LH with the optimum dietary scheme (i.e., β-lactoglobulin, α-lactalbumin, vitamin A, vitamin B, vitamin C, carotene, and vitamin E), the medication efficacy were significantly improved (23.58%). Pharmacokinetics and toxicokinetics results showed that LH had certain human health risks and ecotoxicity. This study revealed the multi-compound interaction mechanism of LH treatment on COVID-19, and provided theoretical guidance for improving therapeutic effect, evaluating TCM safety, and preventing human health risk. Graphical abstract Supplementary Information The online version contains supplementary material available at 10.1007/s11356-022-21125-w.