MOEPGA: A novel method to detect protein complexes in yeast protein–protein interaction networks based on MultiObjective Evolutionary Programming Genetic Algorithm

The identification of protein complexes in protein–protein interaction (PPI) networks has greatly advanced our understanding of biological organisms. Existing computational methods to detect protein complexes are usually based on specific network topological properties of PPI networks. However, due to the inherent complexity of the network structures, the identification of protein complexes may not be fully addressed by using single network topological property. In this study, we propose a novel MultiObjective Evolutionary Programming Genetic Algorithm (MOEPGA) which integrates multiple network topological features to detect biologically meaningful protein complexes. Our approach first systematically analyzes the multiobjective problem in terms of identifying protein complexes from PPI networks, and then constructs the objective function of the iterative algorithm based on three common topological properties of protein complexes from the benchmark dataset, finally we describe our algorithm, which mainly consists of three steps, population initialization, subgraph mutation and subgraph selection operation. To show the utility of our method, we compared MOEPGA with several state-of-the-art algorithms on two yeast PPI datasets. The experiment results demonstrate that the proposed method can not only find more protein complexes but also achieve higher accuracy in terms of fscore. Moreover, our approach can cover a certain number of proteins in the input PPI network in terms of the normalized clustering score. Taken together, our method can serve as a powerful framework to detect protein complexes in yeast PPI networks, thereby facilitating the identification of the underlying biological functions.     

Identification of epilepsy from intracranial EEG signals by using different neural network models

In this work, a framework is provided for identifying intracranial electroencephalography (iEEG) seizures based on discrete wavelet transform (DWT) analysis of iEEG signals using forward propagation and feedback neural networks. The performance of 5 different data sets combination classifications is studied using the probabilistic neural network (PNN), learning vector quantization neural network (LVQ) and Elman neural network (ENN). Different feature combinations serve as the input vectors of the classifiers to obtain the best outcomes. It has been found that PNN has less running time and provides better classification accuracy (CA) than ENN and LVQ classifiers for all 5 classification problems. It is worth noticing that the CA for the C-D classification task, which shows the status of pre-ictal versus post-ictal, has been greatly improved, and reached 83.13%. Hence, the epilepsy iEEG signals pattern recognition based on DWT statistical features using the PNN classifier is more suitable for forming a reliable, automatic classification system in order to assist doctors in diagnosis.     

Synthesis of poly(vinylidene fluoride) (PVdF)/silica hybrids having interpenetrating polymer network structure by using crystallization between PVdF chains

High transparent and homogeneous poly(vinylidene fluoride) (PVdF)/silica hybrids were obtained by using an in‐situ interpenetrating polymer network (IPN) method. The simultaneous formation of PVdF gel resulting from the physical cross‐linking and silica gel from sol–gel process prevented the aggregation of PVdF in silica gel matrix. To form the physical cross‐linking between PVdF chains, the cosolvent system of dimethylformaide (DMF) and γ‐butyrolactone was used. The obtained PVdF/silica hybrids had an entangled combination of physical PVdF gel and silica gel, which was called a “complete‐ IPN” structure. The physical cross‐linking between PVdF chains in silica gel matrix was confirmed by differential scanning calorimetry (DSC) measurements. The miscibility between PVdF and silica phase was examined by scanning electron microscopy (SEM) and tapping mode atomic force microscopy (TM‐AFM) measurements. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 3543–3550, 2005     

Network pharmacology-based approach of novel traditional Chinese medicine formula for treatment of acute skin inflammation in silico

Matrix metalloproteinase-9 (MMP-9) appears to play an important role in acute skin inflammation. Subantimicrobial dose of tetracycline has been demonstrated to inhibit the activity of MMP-9 protein. However, long-term use tetracycline will induce side effect. The catalytic site of MMP-9 is located at zinc-binding amino acids, His401, His405 and His411. We attempted to search novel medicine formula as MMP-9 inhibitors from traditional Chinese medicine (TCM) database by using in silico studies. We utilized high-throughput virtual screening to find which natural compounds could bind to the zinc-binding site. The quantitative structure-activity relationship (QSAR) models, which constructed by scaffold of MMP-9 inhibitors and its activities, were employed to predict the bio-activity of the natural compounds for MMP-9. The results showed that Celacinnine, Lobelanidine and Celallocinnine were qualified to interact with zinc-binding site and displayed well predictive activity. We found that celallocinnine was the best TCM compound for zinc binging sites of MMP-9 because the stable interactions were observed under dynamic condition. In addition, Celacinnine and Lobelanidine could interact with MMP-9 related protein that identified by drug-target interaction network analysis. Thus, we suggested the herbs Hypericum patulum, Sedum acre, and Tripterygium wilfordii that containing Celallocinnine, Celacinnine and Lobelanidine might be a novel medicine formula to avoid the side effect of tetracycline and increase the efficacy of treatment.     

Identification of diastereomeric cyclobutyl dimers in a mixture by NMR

The product obtained in a reaction of 3-methyl-4-nitro-5-styrylisoxazole (1) has been shown to be a diastereomeric mixture of two cyclobutyl dimers by NMR. A combination of¹H,¹³C spectra including DEFT, ASIS, 2D COSY and nOe techniques has established that centrosymmetric cyclobutane (7) and the isomer (8) with plane of symmetry are in 2:1 proportion.     

Activation of – N=CH – bond in a Schiff base by divalent nickel monitored by NMR evidence

The Schiff base, 2–salicylidene–4–aminophenyl benzimidazole in ethanol undergoes activation of –N=CH– bond by Ni²⁺ in the presence of ammonia or primary alkyl amine to produce nickel complexes of the formula Ni{o–C₆H₄(O)CH NR}₂ . n H₂O [R = H, Me; n = 0; R = Et, n = 0.5] and 4–aminophenyl benzimidazole. The products have been identified by elemental analysis, magnetic susceptibility measurements and IR, ESR, mass and extensive NMR spectral studies. The possible mechanism for the activation of –N=CH – bond has also been proposed. Copyright © 2012 John Wiley & Sons, Ltd.     

Extending the dynamic range of the determination of copper by adsorption differential pulse stripping method using a principal component artificial neural network

A principal component artificial neural network (PC-ANN) has been applied for the analysis of the voltammogram data of Cu(II) and Cu(II)–PAN complex for extending the dynamic range of the determination of Cu(II) (5–550 μg/l). A three layer back-propagation network (6:5:1) was used with learning rate (r=0.09) and momentum (m=0.9), with sigmoidal transfer function in the hidden layer and one bias node in the input layer. Overall, the application of PC-ANN enables the extension of the dynamic range of the determination of Cu(II) from its narrow linear range (5–50 μg/l) to the high dynamic range (5–550 μg/l).     

Target Identification of 22-(4-Pyridinecarbonyl) Jorunnamycin A,a Tetrahydroisoquinoline Derivative from the Sponge Xestospongia sp., in Mediating Non-Small-Cell Lung Cancer Cell Apoptosis

A dysregulation of the cell-death mechanism contributes to poor prognosis in lung cancer. New potent chemotherapeutic agents targeting apoptosis-deregulating molecules have been discovered. In this study, 22-(4-pyridinecarbonyl) jorunnamycin A (22-(4′py)-JA), a synthetic derivative of bistetrahydroisoquinolinequinone from the Thai blue sponge, was semisynthesized by the Steglich esterification method, and its pharmacological mechanism in non-small-cell lung cancer (NSCLC) was elucidated by a network pharmacology approach. All predicted targets of 22-(4′py)-JA and genes related to NSCLC were retrieved from drug-target and gene databases. A total of 78 core targets were identified, and their associations were analyzed by STRING and Cytoscape. Gene ontology and KEGG pathway enrichment analyses revealed that molecules in mitogen-activated protein kinase (MAPK) signaling were potential targets of 22-(4′py)-JA in the induction of NSCLC apoptosis. In silico molecular docking analysis displayed a possible interaction of ERK1/2 and MEK1 with 22-(4′py)-JA. In vitro anticancer activity showed that 22-(4′py)-JA has strong cytotoxic and apoptosis-inducing effects in H460, H292 and A549 NSCLC cells. Furthermore, immunoblotting confirmed that 22-(4′py)-JA induced apoptotic cell death in an ERK/MEK/Bcl-2-dependent manner. The present study demonstrated that 22-(4′py)-JA exhibited a potent anticancer effect that could be further developed for clinical application and showed that network pharmacology approaches are a powerful tool to illustrate the molecular pathways of new drugs or compounds.     

Redox kinetics of metal complexes in nonaqueous solutions: Oxidation of a series of tris(1,10-phenanthroline)iron(II) ions by hexakis(trimethylphosphate)iron(III) in acetonitrile — A reactivity-selectivity relationship

Summary The kinetics of outer-sphere oxidation of Fe(Xphen) ₃ ²⁺ ions (X=H or several methyl substituents) in acetonitrile (MeCN) solution by iron(III), introduced as Fe(tmp)₆(ClO₄)₃ (tmp=trimethylphosphate), have been investigated at 25°C. The reactions are very complex because of solvation equilibria betweentmp andMeCN coordinated at Fe³⁺, with a reduction potential difference of 0.20 V for the replacement of onetmp byMeCN. This makes the various solvate species highly different in driving force. The second essential feature is the high charge-type of +2/+3. This brings about strong acceleration by salt because of ion association reducing the work necessary to overcome the Coulombic repulsion in forming the precursor complex.The task was to deconvolute two kinds of speciation: the ionic and the solvate speciations. The analysis suggests the concurrent existence of five Fe(tmp) _n ³⁺ (n=2–6) species among which four species (n=2–5) are reacting, with an additional mono and bis perchlorate ion pair for eachn. Extra complications arise as some of the solvation equilibria are not always fast compared to the redox reactions, leading to non-first order rate constants.Although the rate constants could not be defined with the desired precision, at least two results are worth noting: (i) The relative effects of driving force and charge are highlighted in controlling overall reactivity. (ii) The stronger the reducing power of the Fe(Xphen) ₃ ²⁺ moiety, the less it can distinguish between the various solvate species (reactivity-selectivity relationship).

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Redox-Kinetik von Metallkomplexe in nicht-wäßrigen Lösungsmitteln: Oxidation einer Serie von Tris(1,10-phenanthrolin)eisen(II)-Ionen mit Hexakis(trimethylphosphat)eisen(III) in Acetonitril-eine Reaktivitäts-Selektivitäts-Beziehung

Zusammenfassung Es wurde die Kinetik der Outer-sphere Oxidation einer Reihe von Fe(Xphen) ₃ ²⁺ Ionen (X=H oder verschiedene Methylsubstituenten) mit Eisen(III), eingeführt als Fe(tmp)₆(ClO₄)₃ (tmp=Trimethylphosphat), bei 25°C in Acetonitril (MeCN) untersucht. Diese Reaktionen sind sehr komplex, da gebundenestmp teilweise durchMeCN ausgetauscht wird, wobei der Ersatz einestmp-Moleküls durchMeCN das Redoxpotential um 0.2 V verschiebt. Deshalb sind die verschiedenen Solvatkomplexe in ihrer Reaktivität sehr unterschiedlich. Ein zweites wesentliches Merkmal der untersuchten Reaktionen ist der hohe Ladungstyp von +2/+3. Das bringt eine starke Erhöhung der Reaktionsgeschwindigkeit durch Elektrolytzusatz infolge von Ionenassoziation mit sich, die die Coulombsche Arbeit für die Bildung des Precursorkomplexes reduziert. Die Aufgabe bestand demnach in der Aufklärung von zwei Speziationsarten, der Solvations- und Ionenassoziationsgleichgewichte. Die Analyse weist auf das gleichzeitige Vorliegen von fünf Fe(tmp) _n ³⁺ Species (n=2–6) hin, wobei vier von ihnen (n=2–5) reagieren. Zusätzlich gibt es für jedesn noch Ionenpaare und Ionentriplets mit Perchlorat. Eine zusätzliche Komplizierung ergibt sich, weil bestimmte Solvationsgleichgewichte nicht immer schnell sind im Vergleich zu den Redoxreaktionen, die dann nicht mehr pseudo-erster-Ordnung sind.Wenn auch die Geschwindigkeitskonstanten nicht mit der üblicherweise gewünschten Präzision angegeben werden können, sind zumindest zwei Ergebnisse nennenswert: (a) Es wird die relative Bedeutung der driving force und der Reaktantenladung für die Gesamtreaktivität hervorgehoben und (b) Je stärker die Reduktionskraft des Fe(Xphen) ₃ ²⁺ Ions, desto weniger kann es die verschiedenen Solvatspezies unterscheiden (Reaktivitäts-Selektivitäts-Beziehung).

     

High Efficient Extraction of Phthalates in Aquatic Products by a Modified QuEChERS Method

A simple, environmentally friendly and high efficient extraction method was proposed for the determination of five phthalates in aquatic products by gas chromatography combined with mass spectrometry detector (GC-MS). When this method was adopted, samples were pretreated by modified QuEChERS(quick, easy, cheap, effective, rugged and safe) method. An environmentally friendly extractant(ethanol aqueous solution) replaced toxic acetonitrile for extracting phthalates in the protein-matrix samples. Fluorescence quenching spectra of bovine serum albumin(BSA) with phthalates show that there was a high-affinity interaction between phthalate and protein, decreasing the extraction efficiency of phthalates from fish samples. However, in the 80%(volume fraction, φ) ethanol aqueous solution, a slow but full protein denaturation takes place, which would cause the unfolding of protein and the release of phthalates. Meanwhile, the fat-soluble impurities are extracted less in φ(ethanol) 80% aqueous solution than in either φ(ethanol) 100% or hydrophobic solvents in the liquid-liquid extraction procedure. Therefore the purification steps were greatly simplified. Overall recoveries were 81.77%―90.5% with limits of detection between 2.53 and 9.61 μg/L, and relative standard deviation values at 1.15%―4.85%. The proposed approach was satisfactorily applied to the determination of phthalates in real aquatic products, such as fish, shrimp and oyster.     

Characterization of the network properties of poly(ethylene glycol)–acrylate hydrogels prepared by variations in the ethanol–water solvent composition during crosslinking copolymerization

The characteristics of poly(ethylene glycol) (PEG)–acrylate hydrogel networks were investigated as a function of the ethanol–water solvent composition during free‐radical crosslinking copolymerization. Macromonomer (88% ω‐methoxy‐PEG–acrylate and 10% ω‐phenoxy‐PEG–acrylate) and crosslinker (2% PEG–diacrylate) concentrations were kept constant. As the copolymerization progressed, the polymer solution in 100% ethanol became increasingly turbid, indicating the development of a heterogeneous network structure. In 100% water, however, the initially turbid polymer solution became increasingly transparent as the crosslinking copolymerization progressed. All the gels were optically clear upon equilibration in water. Kinetic studies, with attenuated total reflectance‐infrared, showed a long induction period, along with a lowered reaction rate, in 100% ethanol, and a decrease in conversion with an increase in ethanol content. These results agree with the UV analysis of the sol fractions, which indicated an increase in the amounts of unreacted PEG–acrylates with an increase in the ethanol content. The gels which were formed with a high ethanol concentration exhibited lower Young's modulus and higher swelling ability, suggesting that the network structure was significantly affected by the solvent composition during free‐radical crosslinking copolymerization. From the stress–strain and swelling experiments, the Flory–Huggins interaction parameter was evaluated. The creep characteristics of the hydrogels were modeled with two Kelvin elements. © 2002 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 40: 2677–2684, 2002     

Tricoordinate Organochromium(III) Complexes Supported by a Bulky Silylamido Ligand Produce Ultra‐High‐Molecular Weight Polyethylene in the Absence of Activators

Low‐coordinate organoCr(III) complexes supported by the silylamido ligand –N(SiMe₃)DIPP (DIPP = 2,6‐diisopropylphenyl) are ethylene polymerization catalyst precursors without the need of additional cocatalyst. The reaction of CrCl₃(THF)₃ with 3 or 2 equiv. of LiN(SiMe₃)DIPP yields either a four‐membered cyclometalated Cr complex or Cr[N(SiMe₃)DIPP]₂Cl, respectively, with no trace of Cr[N(SiMe₃)DIPP]₃. Addition of 1 equiv. of LiN(SiMe₃)DIPP to Cr[N(SiMe₃)DIPP]₂Cl also leads to the four‐membered metallacycle, which upon heating transforms to a new six‐membered Cr metallacycle, likely via a σ‐bond metathesis step. Cr[N(SiMe₃)DIPP]₂Cl can be readily converted to bis(amido)Cr(III) vinyl and alkyl complexes Cr[N(SiMe₃)DIPP]₂R (R = vinyl, Bn, and Me). All of these structurally characterized low‐coordinate Cr(III) complexes with a Cr–C bond initiate the polymerization of ethylene in the absence of activators or cocatalysts, producing ultra‐high‐molecular weight polyethylene.     

Induced changes of polymer organization in a gel of poly(vinyl alcohol) crosslinked by Congo red

Different gel microstructures are induced at variable poly(vinyl alcohol) (PVA) and Congo red concentrations, as revealed by ultrarapid freezing and a replica technique for transmission electron microscopy. The polymer microstructures observed include random coils, rigid polymer rods, and long fibers. The development of the different polymer conformations is proposed to be dependent on the degree of intramolecular and intermolecular crosslinking and on the electrostatic interactions of the Congo red ions. The rigid‐rod conformation appears to be the most energetically stable form; it is disrupted by electrostatic effects around the polymer overlap concentration (C*_PVA). We propose that the gel microstructure influences the physical properties of the gel. Gels possessing the rigid‐rod microstructure have increased Young's storage modulus values. Two possible mechanisms of gelation are suggested. The first describes a one‐stage reaction when the polymer concentration approximates C*_PVA, where polymers in an extended random‐coil conformation undergo intermolecular crosslinking without any microstructural changes. The second describes a two‐stage reaction when the polymer concentration is less than or greater than C*, where a disorder–order transition results in the formation of rigid polymer rods and fibers followed by the formation of a macromolecular network. © 2001 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 39: 1471–1483, 2001     

C–C bridged Ni(II) complexes bearing β‐keto‐9‐fluorenyliminato ligands prepared by different in situ bonding mechanisms and their use in catalytic (co)polymerization of norbornene and styrene

Two C–C bridged Ni(II) complexes bearing β‐keto‐9‐fluorenyliminato ligands with electron‐withdrawing groups (─CF₃), Ni{PhC(O)CHC[N(9‐fluorenyl)]CF₂}₂ (Ni 1 ) and Ni{CF₃C(O)CHC[N(9‐fluorenyl)]Ph}₂ (Ni 2 ), were synthesized by metal coordination reaction and different in situ bonding mechanisms. The C–C bridged bonds of Ni 1 were formed by in situ intramolecular trifluoromethyl and 9‐fluorenyl carbon–carbon cross‐coupling reaction and those of Ni 2 were formed by in situ intramolecular 9‐fluorenyl carbon–carbon radical coupling reaction mechanism. The obtained complexes were characterized using ¹H NMR spectroscopy and elemental analyses. The crystal and molecular structures of Ni 1 and Ni 2 with C–C bridged configuration were determined using X‐ray diffraction. Ni 1 and Ni 2 were used as catalysts for norbornene (NB) polymerization after activation with B(C₆F₅)₃ and the catalytic activities reached 10⁶ g_polymer mol_Ni^?1 h^?1. The copolymerization of NB and styrene catalyzed by the Ni 1 /B(C₆F₅)₃ system showed high activity (10⁵ g_polymer mol_Ni^?1 h^?1) and the catalytic activities decreased with increasing feed content of styrene. All vinyl‐type copolymers exhibited high molecular weight (10⁴ g mol^?1), narrow molecular weight distribution (M_w/M_n = 1.71–2.80), high styrene insertion ratios (11.13–50.81%) and high thermal stability (T_d > 380°C) and could be made into thin films with high transparency in the visible region (400–800 nm).     

Formation of a crosslinked POSS network by an unusual hydrosilylation: Thermo‐oxidative stabilization of the α‐cristobalite phase in its amorphous regions

A semicrystalline inorganic–organic hybrid crosslinked network containing polyhedral oligomeric silsesquioxane (POSS) cores was constructed by the unusual hydrosilylation of the terminal vinyl groups of an internal acetylene‐containing silane linker by a POSS monomer. Products from the thermal treatments of this network in either argon or air at 250, 550, and 1000 °C, respectively, were characterized by Fourier transform infrared, Solid‐state ¹³C and ²⁹Si magic angle spinning NMR, X‐ray diffraction and XPS analyses. The highly symmetrically functionalized POSS silica clusters, in the fluorite silica phase, in the network were found to remain unchanged on thermal treatment possibly due to the shielding of the silica core by the functionalities and a cancellation of thermal stresses on the silica core. Stabilization of the metastable α‐cristobalite phase, which is typically formed on cooling by a β‐ to α‐transition of the β‐cristobalite phase formed above 1400 °C, was observed in the amorphous regions in the network sample treated only to 1000 °C in air. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012     

Separation and determination of ephedrine and pseudoephedrine in Ephedrae Herba by CZE modified with a Cu(II)-L-lysine complex

A CZE method using a complex of 2.5 mM Cu(II)-L-lysine (molar ratio is 1:2) as additive in a run buffer solution composed of Tris-H(3)PO(4) (pH 4.5) was developed for the simultaneous determination of ephedrine and pseudoephedrine within 4 min. The effects of pH, composition, and concentration of run buffer as well as the composition and concentration of the Cu(II)-L-lysine complex on the separation were investigated. The linear ranges for the determination of ephedrine and pseudoephedrine were 15.0-225.0 and 20.0-250.0 mg/L with LODs both of 5.0 mg/L. Satisfactory result for the determination of ephedrine and pseudoephedrine in Ephedrae Herba from different producing area was obtained by the proposed method. Ephedrine and pseudoephedrine were separated effectively with each other and with the other compounds in the sample. The RSD for the determination of the two constituents in the samples varied from 1.82 to 2.76%, and the recovery ranged between 95.0 and 104.0%.     

Chelation of vanadium(IV) by a natural and edible biopolymer poly(gamma-glutamic acid) in aqueous solution: structure and binding constant of complex

The naturally occurring edible biopolymer poly(gamma-glutamic acid) (gamma-PGA) is shown to be an efficient chelating agent of vanadium(IV). The structure of poly(gamma-glutamic acid)oxovanadium(IV) (VO-gamma-PGA) complex in solution has been analyzed by electron spin resonance and UV-visible absorption spectra. The equatorial coordination sphere of vanadium(IV) is proposed to be [2 x carboxylate (2O)-VO-(OH2)2]. The binding isotherm is determined for suspensions of gamma-PGA in vanadium(IV) oxide sulfate (VS) solutions of different concentrations, and the data have been adjusted to fit the modified Langmuir equation. The maximum amount of vanadium bound per gram of gamma-PGA is estimated to be 141 mmol . g(-1) with a binding constant of 22 L . g(-1) at pH 3.     

Activation of C--H bonds in C1-C3 alkanes by titanium(iv) and zirconium(iv) cationic complexes: a DFT study

A DFT study of a model reaction [(⁵-C₅H₅)₂MCH₃]⁺ + RH [(⁵-C₅H₅)₂MR]⁺ + CH₄ (M = Ti^IV, Zr^IV; R = Me, Et, Pr, Prⁱ) was carried out with the PBE density functional. Exchange of -bonded ligand proceeds through the formation of agostic complexes [Cp₂M(RH)CH₃]⁺ followed by their isomerization into complexes [Cp₂M(CH₄)R]⁺ via an inner-sphere migration of a hydrogen atom. The calculated rate constants for such migrations involving the primary and secondary C--H bonds of propane molecule differ by 930 times for Ti^IV complexes and by 47 times for Zr^IV complexes, which is due to the effect of steric factors.     

Effects of Tao‐Hong‐Si‐Wu decoction on acute blood stasis in rats based on a LC‐Q/TOF‐MS metabolomics and network approach

A novel approach using metabolomics coupled with a metabolic network was used to investigate the effects of Tao‐Hong‐Si‐Wu decoction (THSWD) on the rat model of acute blood stasis syndrome. Acute blood stasis syndrome was induced by placing the rats in ice‐cold water following two injections with epinephrine. The hemorheological indicators [whole blood viscosity (WBV) and plasma viscosity (PV)] and the blood coagulation indicators [thrombin time (TT), prothrombin time (PT), activated partial thromboplastin time (APTT) and fibrinogen (FIB)] were detected. The nonparametric univariate method and multivariate statistical analysis were performed for determining the potential biomarkers. A correlation map was structured between biochemical indicators and hub metabolites to explain the effects mechanism of THSWD. After the administration of THSWD, the levels of WBV, PV, TT, APTT and FIB returned to levels observed in the control group. According to metabolomics coupled with metabolic network analysis, the intervention of THSWD in rats with acute blood stasis syndrome induced substantial and characteristic changes in their metabolic profiles. Fifteen metabolites were screened, which mainly involved 10 pathways and five hub metabolites, namely, l ‐glutamate, l ‐phenylalanine, N‐acylsphingosine, arachidonic acid and phosphatidate. The biochemical indicators and hub metabolites could be adjusted to close to normal levels by THSWD. Therefore, combining metabolomics and metabolic network helped to evaluate the effects of THSWD on acute blood stasis.