The active ingredients of Huanglian Jiedu Decoction in treating COVID- 19 based on network pharmacology, molecular docking and molecular dynamics simulation

Objective:To explore the active ingredients of Huanglian Jiedu Decoction(HLJD)for the treatment of COVID-19 and to further verify the combination mode.Methods:The TCMSP database was used to search for HLJD active ingredients and targets.COVID-19 targets were collected from GeneCards,DisGeNET and OMIM databases.Material-active-ingredients-targets(gene)network and targets protein-protein interaction network were constructed using Cytoscape 3.8.0 and the STRING database.GO functional enrichment analysis and KEGG pathway enrichment analysis of core targets were performed using R software.Cytoscape 3.8.0 was used to build“compound-targets-pathways”to predict HLJD mechanisms,and active ingredients were used as ligands to molecularly dock with SARS-CoV-23CL hydrolase,Spike glycoprotein and ACE2.The binding energy was calculated by molecular dynamics simulations and molecular mechanics Poisson-Boltzmann surface area method,and intermolecular interactions and the contribution of each residue to the binding free energy were analyzed.Results:Four medicinal materials,66 compounds and 219 targets were identified.It is found that the Protein-Protein Interaction core network contained 35 HLJD key targets proteins for COVID-19 treatment.705 GO functional enrichment entries(P<0.05)were produced;while KEGG pathway enrichment analysis identified 142 pathways(P<0.05)involving the Tumor Necrosis Factor signaling pathway and Interleukin-17 signaling pathway,etc.The binding energies of Kihadanin A,Palmidin A,Obacunone and Hispidone are much smaller than those of the currently reported clinical drugs with anti-SARS-CoV-2 drugs.The results of the binding energy indicate that van der Waals force is the main driving force for enzyme-substrate combination,whereas the electrostatic interaction and non-polar solvents contribute less.Conclusion:The“multi-component-multi-targets-multi-pathway”synergy of HLJD,which binds to SARSCoV-23CL hydrolase,Spike glycoprotein and ACE2,can act on targets Heat Shock Protein 90 Alpha Family Class A Member 1,Adrenoceptor Beta 2,Checkpoint Kinase 1,Peroxisome Proliferator-Activated Receptor Gamma and Mitogen-activated protein kinase 14 to regulate multiple signal pathways,and it may have a therapeutic effect on COVID-19.

Continuous Fermentation of a Prodigiosin-Producing <i>Serratia marcescens </i>Strain Isolated from Soil

A red-pigmented bacterial strain NS-17 was isolated from soil, and physiological and biochemical characteristics and 16S rDNA analysis established this organism as a strain of Serratia marcescens. The red pigment isolated from cells of NS-17 was identified as prodigiosin. By analyzing factors affecting the production of prodigiosin, modified medium and culture conditions were set up, and a continuous fermentation method was carried out to take advantage of the mass production of foam during fermentation. Continuous fermentation was achieved in the following conditions: 32℃, 1:1 ventilation ratio, and medium with a nutrient concentration 5-fold higher than that of the fermentation medium (with half the inorganic salt concentration) supplied as a feed medium at a flow rate of 8 mL/min. For the first time of continuous fermentation of Serratia marcescens coupling with foam flotation, a high yield of prodigiosin was obtained. After 56 h of culturing, the total harvest of cells was enhanced 2.33-fold compared to that of batch fermentation, the total amount of prodigiosin was enhanced 2.70-fold compared to that of batch fermentation, and cells and prodigiosin were concentrated in the efflux broth automatically.

Application of Cadmium Isotope Tracer Technique

Cadmium（ Cd） is a strong carcinogenic heavy metal element. Because of its physical,chemical and toxicological characteristics,Cd environmental geochemical research has been concerned,and Cd detection technology is becoming more and more perfect. Cd isotope is one of the hotspots of non-traditional isotope research in recent years. One-way fractionation takes place in its evolution process,which makes the region or process significantly different and contains the information of its evolution environment and process,and Cd isotope tracer technique has been successfully applied to the study of the genesis of lead-zinc deposits,lunar soil and meteorites,marine environment and heavy metal pollution,and has become an important means to the analysis of the sources of Cd pollution. The determination technology of Cd and Cd isotope and its application were reviewed,and the future research points of Cd isotope technology were prospected.

Study on Photocatalytic Degradation of Organic Dye by Titanium Dioxide Nanotube Array

Titanium based titanium dioxide （TiO2） nanotube arrays were prepared by electrochemical oxidation method, their microstructures were characterized, and the effects of sintering temperature and initial dye concentration and pH value on degradation performance of TiO2 nanotubc arrays wcrc investigated with methyl orange as a degradation object. The results showed that TiO2 nanotube arrays prepared by sintering at 500 ℃ exhibited good morphology and the highest photocata- lyric degradation efficiency; the degradation efficiency of the TiO2 nano material （500 ℃ ） to high concentration dye was higher than that to low concentration dye; the TiO2 nanotube array （500 ℃ ） exhibited higher degradation efficiency on dye solution at the pH of 3 than on that at the pH of 5.77 ; and the degradation efficien- cy of the TiO2 nanotube array （500 ℃） to 10 mg/L methyl orange solution （pH =3） reached 85.2%.

Distribution and Transport of Heavy Metals in Rice Plants in the Jiujiang River Basin

Inductively coupled plasma mass spectrometry(ICP-MS)was used to analyze the distribution and migration of heavy metals in rice plants in the Jiujiang River Basin,to evaluate the distribution of heavy metals in rice plants and to analyze their migration.The results showed that the distribution of different heavy metal elements in various tissues of rice plants varied greatly.The heavy metal migration factor of rice plant stems and leaves was significantly higher than that of rice husk and brown rice.The distribution of heavy metal content in rice in the Jiujiang River can provide a certain theoretical basis and reference value for the safety and quality of rice in the Jiujiang River Basin.

Transport of Heavy Metals between Soil and Rice in the Jiulong River River Basin

Diet is one of the main pathways for heavy metals to enter the human body,so studying the content of heavy metals in agricultural products and evaluating them is of great significance.When farmland soil is contaminated with heavy metals,the heavy metals accumulated in the soil will be absorbed by the roots of rice plants growing on it,and will migrate and transform between different tissues and organs of rice plants.There is a significant correlation between heavy metal pollution in soil and the content of heavy metals in rice.The migration and enrichment of heavy metals in the agricultural soil rice system is a complex process that is influenced by many factors,such as the physical and chemical properties of the soil,the content and occurrence forms of heavy metals in the soil,and the physiological characteristics of rice plants.In actual field environments,these influencing factors have significant spatial differences and are relatively complex.Therefore,it is necessary to conduct practical analysis of the various influencing factors in actual field environments.Based on actual data analysis,studying the heavy metal content in rice and the characteristics of heavy metal accumulation and migration in rice plants is of great significance for improving the food safety of rice.

Ir-catalyzed regiospecific mono-sulfamidation of arylquinazolinones

An Ir-catalyzed selective mono-sulfamidation of 2-arylquinazolinones has been achieved with a low catalyst loading under mild conditions.A series of regioselective mono-sulfamided 2-arylquinazolinones were obtained in up to 90%yields.Compared with our previous work of constructing di-sulfamidated 2-arylquinazolinones,the mono-sulfamided products could be obtained selectively by changing the ratio of substrates,the loading of catalyst,acid additive,and reaction time.