Exploring the molecular mechanism of Baoyuan decoction in the treatment of lung cancer based on network pharmacology and molecular docking

Background:Baoyuan decoction is used clinically as an adjuvant treatment for lung cancer.However,the underlying mechanism remains unclear.Therefore,this study aimed to explore the mechanism of action of Baoyuan decoction in lung cancer treatment using network pharmacology and molecular docking technology.Methods:The Traditional Chinese Medicines Systems Pharmacology Database and Analysis Platform and SwissTargetPrediction databases were used to screen the active ingredients of Baoyuan decoction and their relevant targets.Lung cancer-related targets were obtained from the GeneCards,Online Mendelian Inheritance in Man,and DrugBank databases.Protein-protein interaction network of the common targets was constructed using the STRING database and analyzed using Cytoscape software 3.10.1.Furthermore,Gene Ontology enrichment,Kyoto Encyclopedia of Genes and Genomes pathway analyses and visualization of common genes were performed using the R software.Finally,molecular docking of the selected key ingredients and targets was performed,and the results were verified using AutoDock Vina software.Results:We identified 142 potential active ingredients,3624 potential lung cancer-related targets,and 341 common drug targets.A total of 72 core targets were identified,of which AKT1,TP53,interleukin-6,epithelial growth factor receptor,and signal transducer and activator of transcription 3 were key.A total of 4116 items were obtained via Gene Ontology enrichment analyses.Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses revealed 189 related signaling pathways,including the PI3K-Akt,AGE-RAGE signaling pathways in diabetic complications,FOXO,and TH signaling pathways,which are involved in cell proliferation,autophagy,metastasis,invasion,radiation resistance,and chemotherapy resistance in the lung cancer microenvironment.The molecular docking results suggested that the key ingredients had a strong affinity for key targets.Conclusion:This study demonstrates that Baoyuan decoction plays a key therapeutic role in a complex manner involving multiple ingredients,targets,and pathways in lung cancer.Our findings are anticipated to provide new ideas for follow-up experimental research and clinical application.

Isovalent co-alloying contributes to considerable improvement in thermoelectric performance of BiSe bulks with weak anisotropy

BiSe with intrinsic low thermal conductivity has considered as a promising thermoelectric(TE)material at nearly room temperature.To improve its low thermoelectric figure of merit(zT),in this work,Sb and Te isovalent co-alloying was performed and significantly optimized its TE property with weakly anisotropic characteristic.After substituting Sb on Bi sites,the carrier concentration is suppressed by introduction of Sbsingle bond Se site defects,which contributes to the increased absolute value of Seebeck coefficient(|S|).Further co-alloying Te on Se of the optimized composition Bi_(0.7)Sb_(0.3)Se,the carrier concentration increased without affecting the|S|due to the enhanced effective mass,which leads to a highest power factor of 12.8μW/(cm·K^(2))at 423 K.As a result,a maximum zT of∼0.54 is achieved for Bi_(0.7)Sb_(0.3)Se_(0.7)Te_(0.3) along the pressing direction and the average zT(zTave)(from 300 K to 623 K)are drastically improved from 0.24 for pristine BiSe sample to 0.45.Moreover,an energy conversion efficiency∼4.0%is achieved for a single leg TE device of Bi_(0.7)Sb_(0.3)Se_(0.7)Te_(0.3)when applied the temperature difference of 339 K,indicating the potential TE application.

Realizing high thermoelectric performance via selective resonant doping in oxyselenide BiCuSeO

Tuning the charge carrier concentration is imperative to optimize the thermoelectric(TE)performance of a material.For BiCuSeO based oxyselenides,doping efforts have been limited to optimizing the carrier concentration.In the present work,dual-doping of In and Pb at Bi site is introduced for p-type BiCuSeO to realize the electric transport channels with intricate band characteristics to improve the power factor(PF).Herein,the impurity resonant state is realized via doping of resonant dopant In over Pb,where Pb comes forward to optimize the Fermi energy in the dual-doped BiCuSeO system to divulge the significance of complex electronic structure.The manifold roles of dual-doping are used to adjust the elevation of the PF due to the significant enhancement in electrical properties.Thus,the combined experimental and theoretical study shows that the In/Pb dual doping at Bi sites gently reduces bandgap,introduces resonant doping states with shifting down the Fermi level into valence band(VB)with a larger density of state,and thus causes to increase the carrier concentration and effective mass(m*),which are favorable to enhance the electronic transport significantly.As a result,both improved ZTmax=0.87(at 873 K)and high ZTave=0.5(at 300–873 K)are realized for InyBi(1−x)−yPbxCuSeO(where x=0.06 and y=0.04)system.The obtained results successfully demonstrate the effectiveness of the selective dual doping with resonant dopant inducing band manipulation and carrier engineering that can unlock new prospects to develop high TE materials.

Synergistically enhanced thermoelectric properties of Bi_(2)S_(3) bulk materials via Cu interstitial doping and BiCl_(3) alloying

Bi_(2)S_(3)is composed of inexpensive and environ-mental friendliness elements,which has received extensive interests and been investigated as a promising mid-tempera-ture thermoelectric material for years.Even pure Bi_(2)S_(3)pos-sesses a high Seebeck coefficient and low thermal conductivity,its low electrical conductivity leads to a lowfigure of merit(ZT)value.In this work,Bi_(2)S_(3)fabricated by solid-state melting combined with spark plasma sintering can significantly enhance the thermoelectric performance via introducing small amounts of Cu and BiCl_(3).Cu interstitial doping and Cl substitution on S site result in a large increase in electrical conductivity.Additionally,the enhanced phonon scattering is derived from the point defects caused by element doping,the grain boundaries,and the small amount of sec-ondary phase,which leads to the low thermal conductivity.Finally,a high ZT value of 0.7 is obtained at 773 K and reaches a large average ZT of 0.36 in the temperature range from room temperature(RT)to 773 K for the Cu-interstitial-doped and BiCl_(3)-alloyed(Cu_(0.01)Bi_(2)S_(3)+0.175 mol%BiCl_(3))sample.Furthermore,the mechanical properties of the Cu_(0.01)Bi_(2)S_(3)+0.175 mol%BiCl_(3)sample are lower than those of other Bi_(2)S_(3)samples,which stem from the weak chemical bonding strength.

High thermoelectric properties realized in earth abundant Bi_(2)S_(3) bulk materials via Se and Cl co-doping in solution synthesis process

Bi_(2)S_(3)-based alloys are considered promising thermoelectric materials due to their large Seebeck coefficient and low lattice thermal conductivity.However,low electrical conductivity usually leads to poor electrical transport properties,which seriously restricts their further application in thermoelectric refrigeration and/or power generation.In this work,Bi_(2)S_(3) with high electrical transport properties is synthesized hydrothermally via Se and Cl co-doping.The maximum electrical conductivity value of 483 S cm^(-1) was obtained for the Bi_(2)S_(2.4)Se_(0.4)Cl_(0.20) sample at room temperature.The significant improvement of electrical conductivity gives rise to a high average power factor of 411μW m^(-1) K^(-2) during the measuring temperature range and a peak value of 456μW m^(-1) K^(-2) at 673 K.Benefiting from the largely improved electrical transport properties,a superior ZT value of approximately 0.66 and ZTave.of 0.36 were obtained for Bi_(2)S_(2.4)Se_(0.4)Cl_(0.20),and the theoretically calculated conversion efficiency reached 5.7%.The results indicate that Bi_(2)S_(3) is a promising candidate for thermoelectric applications at medium temperatures.

CuPbBi_(5)S_(9) thermoelectric material with an intrinsic low thermal conductivity:Synthesis and properties

CuPbBi_(5)S_(9) compounds have been investigated as gladite for years.However,there have been no significant studies on their physical and chemical properties.This work demonstrates that upon alloying with moderate Cu,Pb,Bi,and S using an appropriate preparation method,quaternary CuPbBi_(5)S_(9) compounds can exhibit excellent figure of merit ZT within the temperature range 298-723 K.A low average velocity,low Young’s modulus and Debye temperature,and large Grüneisen parameter,determined experimentally,indicate strong lattice anharmonicity in CuPbBi_(5)S_(9) crystals.Furthermore,density functional theory calculations(local vibration of low-frequency acoustic phonons)justify the low lattice thermal conductivity of CuPbBi_(5)S_(9) compounds.Because of the low thermal conductivity(0.514 W m^(-1)K^(-1))and a relatively high power factor(293 μW m^(-1)K^(-2)),a maximum ZT of 0.42 was achieved at 723 K for CuPbBi_(5)S_(9) prepared by mechanical alloying combined with solid-state melting.Thus,CuPbBi_(5)S_(9) materials are promising candidates for use as high-performance thermoelectric materials in the intermediate-temperature range.