In-silico study of reducing human health risk of POP residues' direct (from tea) or indirect exposure (from tea garden soil): Improved rhizosphere microbial degradation, toxicity control, and mechanism analysis.

The accumulation of potentially harmful substances in tea garden soils and tea leaves, especially persistent organic pollutants (POPs), is a special concern for tea consumers worldwide. However, their potential health and ecological risks in tea gardens have rarely been investigated. This study proposed measures to improve the degradation ability of POPs by the tea rhizosphere and to reduce the human health risks caused by POPs after tea consumption. In this study, the binding energy values of six types of POPs and the degraded protein were used to reflect the degradation ability and calculated using molecular dynamic simulations. The main root secretions (i.e., catechin, glucose, arginine, and oxalic acid) were selected and applied with a combination of tea fertilizer and trace element combination (i.e., urea, straw, and copper element), leading to an improved degradation ability (49.59 %) of POPs. To investigate the mechanisms of the factors that affect the degradation ability, molecular docking, tensor singular value decomposition methods, multivariate correlation analysis and 2D-QSAR model were used. The results showed that the solvation energy and solvent accessible surface area are the main forces, and the molecular weight, boiling point, and topological radius of the POPs were the key molecular features affecting their degradation ability. Based on the three key characteristics, a diet avoidance scheme (i.e., avoiding lysine, maslinic acid, ethanol, perfluorocaproic acid, and cholesterol with tea), which can reduce the binding ability of POP residues to aromatic hydrocarbon receptors by 506.13 %. This work will provide theoretical strategies to improve the quality and safety of tea production and reduce the potential risks of harmful substance residues in tea garden soils and tea leaves.

A new perspective to improve the treatment of Lianhuaqingwen on COVID-19 and prevent the environmental health risk of medication.

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., ß-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., ß-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.

Design of a Microbial Remediation Inoculation Program for Petroleum Hydrocarbon Contaminated Sites Based on Degradation Pathways.

This paper analyzed the degradation pathways of petroleum hydrocarbon degradation bacteria, screened the main degradation pathways, and found the petroleum hydrocarbon degradation enzymes corresponding to each step of the degradation pathway. Through the Copeland method, the best inoculation program of petroleum hydrocarbon degradation bacteria in a polluted site was selected as follows: single oxygenation path was dominated by Streptomyces avermitilis, hydroxylation path was dominated by Methylosinus trichosporium OB3b, secondary oxygenation path was dominated by Pseudomonas aeruginosa, secondary hydroxylation path was dominated by Methylococcus capsulatus, double oxygenation path was dominated by Acinetobacter baylyi ADP1, hydrolysis path was dominated by Rhodococcus erythropolis, and CoA path was dominated by Geobacter metallireducens GS-15 to repair petroleum hydrocarbon contaminated sites. The Copeland method score for this solution is 22, which is the highest among the 375 solutions designed in this paper, indicating that it has the best degradation effect. Meanwhile, we verified its effect by the Cdocker method, and the Cdocker energy of this solution is -285.811 kcal/mol, which has the highest absolute value. Among the inoculation programs of the top 13 petroleum hydrocarbon degradation bacteria, the effect of the best inoculation program of petroleum hydrocarbon degradation bacteria was 18% higher than that of the 13th group, verifying that this solution has the best overall degradation effect. The inoculation program of petroleum hydrocarbon degradation bacteria designed in this paper considered the main pathways of petroleum hydrocarbon pollutant degradation, especially highlighting the degradability of petroleum hydrocarbon intermediate degradation products, and enriching the theoretical program of microbial remediation of petroleum hydrocarbon contaminated sites.