11B NMR of the Morphological Evolution of Traditional Chinese Medicine Borax.

This article applies nuclear magnetic resonance technology to the study of boron-containing traditional Chinese medicine, in order to explore the morphological evolution of boron elements in traditional Chinese medicine. Borax is a traditional Chinese medicine with anti-corrosion, anti-inflammatory, antibacterial, and anticonvulsant effects. It is made by boiling, removing stones, and drying borax minerals like borate salts. This article introduces an 11B nuclear magnetic resonance method for identifying and characterizing boron-containing compounds in TCM. We applied this technology to borax aqueous solutions in different chemical environments and found that with boron mixed in the form of SP2 hybridization in equilateral triangles and SP3 hybridization in equilateral tetrahedra, the pH changes in alkaline environments significantly affected the ratio of the two. At the same time, it was found that in addition to the raw material peak, boron signals of other boron-containing compounds were also detected in 20 commercially available boron-containing TCM preparations. These new boron-containing compounds may be true pharmaceutical active ingredients, and adding them directly to the formula can improve quality and safety. This article describes the detection of 11B NMR in boron-containing traditional Chinese medicine preparations. It is simple, non-destructive, and can provide chemical fingerprint studies for boron-containing traditional Chinese medicine.

EasyDock: customizable and scalable docking tool.

Docking of large compound collections becomes an important procedure to discover new chemical entities. Screening of large sets of compounds may also occur in de novo design projects guided by molecular docking. To facilitate these processes, there is a need for automated tools capable of efficiently docking a large number of molecules using multiple computational nodes within a reasonable timeframe. These tools should also allow for easy integration of new docking programs and provide a user-friendly program interface to support the development of further approaches utilizing docking as a foundation. Currently available tools have certain limitations, such as lacking a convenient program interface or lacking support for distributed computations. In response to these limitations, we have developed a module called EasyDock. It can be deployed over a network of computational nodes using the Dask library, without requiring a specific cluster scheduler. Furthermore, we have proposed and implemented a simple model that predicts the runtime of docking experiments and applied it to minimize overall docking time. The current version of EasyDock supports popular docking programs, namely Autodock Vina, gnina, and smina. Additionally, we implemented a supplementary feature to enable docking of boron-containing compounds, which are not inherently supported by Vina and smina, and demonstrated its applicability on a set of 55 PDB protein-ligand complexes.

Biochemical and histomorphological findings in Swiss Wistar rats treated with potential boron-containing therapeutic - K2[B3O3F4OH].

BACKGROUND: Boron and boron containing compounds are known for their biological and protective roles being non-toxic and non-mutagenic in low concentrations. Male rats were exposed to halogenated boroxine (HB), dipotassium-trioxohydroxytetrafluorotriborate K2[B3O3F4OH], a potential new boron-containing therapeutic, aiming to determine concentrations with no adverse effects on selected serum biochemical parameters and histomorphological features. METHODS: HB was prepared by reacting potassium hydrofluoride (KHF2) with boric acid in molar ratios 2:3 at room temperature and its primary structure contains 4 fluorine atoms substituted in 6-membered ring. In concentrations of 10, 25, 35 and 45 mg/kg, HB was administered intraperitoneally as a single dose. Biochemical parameters were observed 24 and 96 h following the treatment. Effects of HB on biochemical blood parameters were also observed 24 h following continuous nine days application in concentrations of 10 mg/kg intraperitoneally and 50 mg/kg per os. Histomorphological observation of kidneys, liver, spleen, lungs and heart was performed for all treated animals. RESULTS: Administration of single high dose of HB (35 mg/kg-45 mg/kg) effected high levels of urea and creatinine, which indicated renal injury that appeared to be temporary. Possible cause of concern is pancreatic injury indicated by elevated levels of serum amylase in the groups of animals that received the highest dosages of the substance. Histopathological examination of selected tissues revealed mild to moderate lesions in the kidneys and livers associated with administration of HB. CONCLUSION: Observation of biochemical serum parameters or histopathology of examined tissues revealed no adverse effects of HB either after the administration of single dose lower than 35 mg/kg or following repeated administration at 10 mg/kg. These dosages should be further considered for potential therapeutic applications.