A precise efficacy determination strategy of traditional Chinese herbs based on Q-markers: Anticancer efficacy of Astragali radix as a case.

BACKGROUND: As a "multi-components and multi-efficacy" complex system, traditional Chinese herbs are universally distributed and applied in treating clinical diseases. However, the efficacy deviation and ambiguous clinical location are affected by different effects and content of components caused by uncertain factors in the production process. It further restricts resource allocation and clinical medication and hinders modernization and globalization. In this study, a precise efficacy determination strategy was innovatively proposed, aiming to quantitatively predict the efficacy of herbs and obtain precise medicinal materials. Quality-markers (Q-markers) characterizing the efficacy are conducive to achieving precise efficacy determination. PURPOSE: With the anticancer efficacy of Astragali radix (AR) as a case, the present study was designed to establish a methodology for precise efficacy determination based on Q-markers characterizing specific efficacy. METHODS: Guided by the basic principles of Q-markers, the potential Q-markers characterizing the anticancer efficacy of AR were screened through molecular simulation and network pharmacology. The activity of Q-markers was evaluated on MDA-MB-231 cells, and the content of Q-markers was determined by HPLC. A quantitative efficacy prediction model of the relationship between the influencing factors and anticancer efficacy was further constructed through the effect-constituents index (ECI) and machine learning and verified by biotechnology, which can be directly applied to predict the efficacy in numerous samples. RESULTS: Astragaloside I, astragaloside II, and astragaloside III inhibited the proliferation of MDA-MB-231 cells and were successfully quantified in AR samples, reflecting the effectiveness and measurability of Q-markers. Gradient Boost Regression showed the best performance in the quantitative efficacy prediction model with EVtest= 0.815, R2test= 0.802. The results of precise efficacy determination indicated that 1-2-3 (Wuzhai, Shanxi, two years, C segment) sample performed best in 54 batches of AR samples with biased anticancer efficacy. Furthermore, AR samples with higher ECI had higher anticancer efficacy and vice versa. CONCLUSION: The precise efficacy determination strategy established in the present study is reliable and proved in the AR case, which is expected to support resource allocation optimization, efficacy stability improvement, and precise clinical medication achievement.

Adsorption of Mussel Protein on Polymer Antifouling Membranes: A Molecular Dynamics Study.

Biofouling is one of the most difficult problems in the field of marine engineering. In this work, molecular dynamics simulation was used to study the adsorption process of mussel protein on the surface of two antifouling films-hydrophilic film and hydrophobic film-trying to reveal the mechanism of protein adsorption and the antifouling mechanism of materials at the molecular level. The simulated conclusion is helpful to design and find new antifouling coatings for the experiments in the future.

Electroactive magnetic microparticles for the selective elimination of cesium ions in the wastewater.

To improve operability as well as the removal efficiency for cesium ions in the wastewater treatment, a novel electrochemically switched ion exchange (ESIX) technique by using electroactive Prussian-blue(PB)-based magnetic microparticles (PB@Fe3O4 microparticle) with different uniform particle sizes in the range of 300-900 nm as the adsorption materials was developed. The obtained PB@Fe3O4 microparticle were characterized by Scanning electron microscopy (SEM), Transmission electron microscope (TEM), Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), and Thermogravimetric analysis (TGA). It is found that the PB can be well coated on the surface of Fe3O4 microsphere, which can be easily adsorbed on the magnetic electrode substrate for the electrochemical adsorption of Cs+ ions. Electrochemical adsorption of 97% Cs+ on PB/Fe3O4 was achieved in less than 10 min, and the maximum adsorption capacity was 16.13 mg/g, and the distribution coefficient (KD) of Cs+ ions reached as high as 3938. In addition, the electrochemical adsorption behavior of PB@Fe3O4 microparticle fitted well with the Freundlich adsorption isotherm and the Pseudo-second-order kinetic models. It is expected that such an ESIX technique using PB@Fe3O4 microparticle can be applied for the separation and recovery of dilute Cs+ ions from cesium-contaminated solution in a practical process.

Origins of entropy change for the amphiphilic molecule in micellization: a molecular dynamics study.

The micellization of amphiphilic molecules is an important phenomenon in the natural world. However, the origin of entropy change during micellization is still unclear. Molecular dynamics simulation was applied to study configurational entropy change of amphiphilic molecules in micellization. The entropy change of polar heads, hydrophobic chains, vibration, translation and rotation are discussed. Analyses provide a clear physical picture of the entropy increase in micellization, and thus foundations for further study.

Mechanism of foam destruction by antifoams: a molecular dynamics study.

In enhanced oil recovery (EOR), the micro-oil droplet heavily affected the stability of foam and prevented foam flooding. In this paper, the oil bridge-stretching mechanism of foam rupture was described through molecular dynamics with the aim of providing supplements to the experiments at the molecular level. Two important phenomena for foam rupture have been pointed out by the simulation. One is about the pseudoemulsion film, representing the stability of the oil-water-air three phase interface. The bound water connecting the headgroups of the surfactant through strong H-bonding interactions played a vital role in the stability of the pseudoemulsion film. These water molecules could hinder the disappearance of the water phase in the pseudoemulsion film. The additional energy barrier, which was influenced by the surfactant concentration, also played a vital role in preventing the destruction process. The other factor is about the oil bridge, which appeared after the destruction of the pseudoemulsion film. The external horizontal force stretched the bridge resulting in the destruction of the bridge. The process was decided by the properties of the oil molecules. In the simulation, the stretching force was divided into three stages including the initial increasing force, the middle equilibrium force and the final decreasing force. Especially the second equilibrium force, which stretched the middle of the oil bridge so that it became thin, was vital to the foam rupture. The concentration and properties of the oil molecules were the crucial factors for foam rupture. The simulated results offer important supplements to experiments.