In silico method for studying property combination of traditional Chinese herbs

Objective:This paper discusses the composition of prescription qualitative,quantitative design principles and methods based on herbal property combination,describing the method application in new prescription design.Method:Qualitative property-combination pattern(PP)calculation was based on bipartite graphing and performing a greedy algorithm which was designed to optimize obtaining a new herbal prescription.Quantitative PP calculation was based on the qualitative computation.To calculate the Euclidean distance for the PP of the new prescription,an optimized algorithm for solving the unknown minimum Euclidean distance was used with,the new weighted proportions.Finally,non-linear optimization software was used to find the minimum Euclidean distance.Results:Using the PP of classic prescription Large Yin-Nourishing Pill,applying quantitative PP calculation a new prescription was created.Mathematical algorithms based on property combinations of traditional Chinese herbs can be applied to identify compatibility and synergies of herbs within prescriptions,especially classic formulas.Conclusion:In silico methods can then be used to create new prescriptions or modify existing ones depending on need.This type of automated approach may increase efficiency in designing new drugs based on Chinese herbs.

Property combination patterns of traditional Chinese medicines

Objective:In this study,the property combinations(PCs)of single herbs,two-herb combinations,and multi-herb prescriptions were studied to determine that the propertycombination patterns will be associated with these three levels.Method:By calculating the prescription PC weight,we analyzed the PCs of the single herb coptis rhizome,the two-herb combination of coptis rhizome and scutellaria root,and the classic prescriptions Coptis Decoction to Resolve Toxicity,White Tiger Decoction to Resolve Toxicity,and Peony Decoction,all three of which contain coptis and scutellaria.Results:Calculated results show that cold-bitter-lung,cold-bitter-heart,and cold-bitterstomach are present in both Coptis Decoction and White Tiger Decoction and have the highest PC weights.The weights of coptis and scutellaria in Peony Decoction differs from in their weights in Coptis Decoction and White Tiger Decoction,in that the PCs of highest weights in Peony Decoction are cold-bitter-spleen,cold-bitter-liver,cold-bitter-large intestine,coldsour-liver,and cold-sour-spleen.Conclusion:This novel method for exploring the properties and compatibilities of traditional Chinese herbs helps validate the combination theories of herbs.Application of this method may be valuable in designing new efficacious herbal prescriptions.

Some Results on the Confluence Property of Combined Term Rewriting Systems

Generally speaking,confluence property is not preserved when Term Rewriting Systems(TRSs) are combined,even if they are canonical.In this paper we give some sufficient conditions for ensuring the confluence property of combined left-linear,overlapping TRSs.

Synthesis and combined properties of novel fluorinated cationic surfactants derived from hexafluoropropylene dimer

Three novel fluorinated cationic surfactants were prepared by adopting perfluoro-2-methy1-2-pentene as raw substrate. The as-obtained fluorinated cationic surfactants exhibited excellent surface properties, all of them can reduce the surface tension of water to below 20.00mN/m at the critical micelle concentrations （CMC）. The incorporation of SDS, AOS, APG or LAB into 2-（4-（3,3,4,4,5,5,5-heptafluoro- 2,2-bis（trifluoromethyl）pentyl）benzamido）-N,N-dimethylethana-mine oxide 4a could generate much lower CMC and surface tension value at the CMC than individual 4a. Especially, the surface tension values of that combined APG/4a can be reduced to 17.31 mN/m. The excellent surface activities and their remarkable compatibility to various types of hydrocarbon surfactants make them as sustainable alternatives to PFOA （perfluorooctanoic acid, C7F15CO2H） and PFOS （perfluorooctane sulphonate, C8F17SO3X, with X = K, Na, H）.

Compressed glassy carbon:A novel form of carbon with previously unachievable property combinations

Subject Code:E02With the support of the National Natural Science Foundation of China,a collaborative team led by Profs.Zhao Zhisheng(赵智胜)and Tian Yongjun(田永君)from the State Key Laboratory of Metastable Materials Science and Technology,Yanshan University demonstrates a new form of carbon with

Chlorination pattern effect on thermodynamic parameters and environmental degradability for C_(10)-SCCPs: Quantum chemical calculation based on virtual combinational library

Short-chain chlorinated paraffins（SCCPs） are still controversial candidates for inclusion in the Stockholm Convention.The inherent mixture nature of SCCPs makes it rather difficult to explore their environmental behaviors.A virtual molecule library of 42,720 C10-SCCP congeners covering the full structure spectrum was constructed.We explored the structural effects on the thermodynamic parameters and environmental degradability of C10-SCCPs through semi-empirical quantum chemical calculations.The thermodynamic properties were acquired using the AM1 method,and frontier molecular orbital analysis was carried out to obtain the EHOMO,ELUMO and ELUMO-EHOMO for degradability exploration at the same level.The influence of the chlorination degree（NCl on the relative stability and environmental degradation was elucidated.A novel structural descriptor,μ,was proposed to measure the dispersion of the chlorine atoms within a molecule.There were significant correlations between thermodynamic values and NCl,while the reported NCl-dependent pollution profile of C10-SCCPs in environmental samples was basically consistent with the predicted order of formation stability of C10-SCCP congeners.In addition,isomers with largeμ showed higher relative stability than those with small μ.This could be further verified by the relationship between μ and the reactivity of nucleophilic substitution and · OH attack respectively.The C10-SCCP congeners with less Cl substitution and lower dispersion degree are susceptible to environmental degradation via nucleophilic substitution and hydroxyl radical attack,while direct photolysis of C10-SCCP congeners cannot readily occur due to the large ELUMO-EHOMO values.The chlorination effect and the conclusions were further checked with appropriate density functional theory（DFT） calculations.