Background:To elucidate the molecular mechanisms of Curcuma longa(C.longa)in breast cancer treatment.Methods:Phytocompounds of C.longa were obtained from Dr.Duke’s Phytochemical and Ethnobotanical Database.Potential ...Background:To elucidate the molecular mechanisms of Curcuma longa(C.longa)in breast cancer treatment.Methods:Phytocompounds of C.longa were obtained from Dr.Duke’s Phytochemical and Ethnobotanical Database.Potential active targets were retrieved from Bindingdb,SEA and Swiss Target Prediction databases.Breast cancer targets were retrieved from the Therapeutic Target Database.Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses were done using DAVID and KOBAS3.0 databases respectively.The Cytoscape software was used to construct the phytocompound-target-pathway network.The PyRx and Desmond software were utilized for molecular docking and molecular dynamics simulation respectively.Results:Out of one hundred and fifty-six phytocompounds,fifty-four modulated proteins involved in breast cancer.Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway analysis indicated C.longa exerts its therapeutic effect through regulating several key pathways.Molecular docking analysis revealed that most phytocompounds of C.longa had a good affinity with the key targets.Molecular dynamics simulation showed that ethinylestradiol formed stable ligand-protein complexes.Conclusion:The results of this study will enhance our understanding of the potential molecular mechanisms by which C.longa inhibits breast cancer and lay a foundation for future experimental studies.展开更多
The further interaction mechanism towards renin inhibitors was revealed by comparison of renin with different active inhibitors in aqueous solution.Molecular docking and molecular dynamics(MD)simulations were combined...The further interaction mechanism towards renin inhibitors was revealed by comparison of renin with different active inhibitors in aqueous solution.Molecular docking and molecular dynamics(MD)simulations were combined for the research.The results reflected that electrostatic and hydrophobic effects were the major interactions for renin inhibitors forming complexes with renin,and some residues were the key to the formation of complex,especially Asp38/Asp226.The factor of different activities performed in renin inhibitors was illustrated as well.For the higher active renin inhibitor,it possessed stronger affinity with renin,and its detected conformation was more extended to fit for the key binding site.This promoted the capacity to form special interactions with the key residues.While conformation of the lower active renin inhibitor performed folded in the active site of renin,the interactions to the important pocket S3sp was restricted,resulting in undesirable bioactivity.展开更多
A position and orientation compensation mechanism for the automatic docking device of a launch rocketwas established.The docking process was simulated,and the maximum docking deviation was used for the prototype testi...A position and orientation compensation mechanism for the automatic docking device of a launch rocketwas established.The docking process was simulated,and the maximum docking deviation was used for the prototype testing of the compensation mechanism.The compensation mechanism mainly comprises four column pairmotion branch chains with the same structure.When the position of the ground connector panel changes relative to the moving platform,the sliding rods in the four motion branch chains move and rotate to either compress or stretch the connected spring,thereby compensating the position and orientation.First,the dynamic simulation model of the compensation mechanism was established.The docking process was then simulated under the maximum docking deviation.Bench testing of the automatic docking device prototype was carried out.Afterwards,the device was manufactured,and a maximum load test and maximum deviation test were carried out.The results demonstrate that the compensation mechanism meets the design requirements,and the spring stiffness was found as the most important factor in determining the mechanical properties of the system.The proposed compensation mechanism has a number of advantages,including a simple structure,large load bearing capacity,small size,simple installation,and adjustment.展开更多
Reservoir-induced earthquakes(RIEs)occur frequently in the Three Gorges Reservoir Area(TGRA)and the rock mass strength of the hydro-fluctuation belt(HFB)deteriorates severely due to the reservoirinduced seismic loads....Reservoir-induced earthquakes(RIEs)occur frequently in the Three Gorges Reservoir Area(TGRA)and the rock mass strength of the hydro-fluctuation belt(HFB)deteriorates severely due to the reservoirinduced seismic loads.Three models of typical bedded rock slopes(BRSs),i.e.gently(GIS),moderately(MIS),and steeply(SIS)inclined slopes,were proposed according to field investigations.The dynamic response mechanism and stability of the BRSs,affected by the rock mass deterioration of the HFB,were investigated by the shaking table test and the universal distinct element code(UDEC)simulation.Specifically,the amplification coefficient of the peak ground acceleration(PGA)of the slope was gradually attenuated under multiple seismic loads,and the acceleration response showed obvious“surface effect”and“elevation effect”in the horizontal and vertical directions,respectively.The“S-type”cubic function and“steep-rise type”exponential function were used to characterize the cumulative damage evolution of the slope caused by microseismic waves(low seismic waves)and high seismic waves,respectively.According to the dynamic responses of the acceleration,cumulative displacement,rock pressure,pore water pressure,damping ratio,natural frequency,stability coefficient,and sliding velocity of the slope,the typical evolution processes of the dynamic cumulative damage and instability failure of the slope were generalized,and the numerical and experimental results were compared.Considering the dynamic effects of the slope height(SH),slope angle(SA),bedding plane thickness(BPT),dip angle of the bedding plane(DABP),dynamic load amplitude(DLA),dynamic load frequency(DLF),height of water level of the hydro-fluctuation belt(HWLHFB),degradation range of the hydro-fluctuation belt(DRHFB),and degradation shape of the hydro-fluctuation belt(DSHFB),the sensitivity of factors influencing the slope dynamic stability using the orthogonal analysis method(OAM)was DLA>DRHFB>SA>SH>DLF>HWLHFB>DSHFB>DABP>BPT.展开更多
文摘Background:To elucidate the molecular mechanisms of Curcuma longa(C.longa)in breast cancer treatment.Methods:Phytocompounds of C.longa were obtained from Dr.Duke’s Phytochemical and Ethnobotanical Database.Potential active targets were retrieved from Bindingdb,SEA and Swiss Target Prediction databases.Breast cancer targets were retrieved from the Therapeutic Target Database.Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses were done using DAVID and KOBAS3.0 databases respectively.The Cytoscape software was used to construct the phytocompound-target-pathway network.The PyRx and Desmond software were utilized for molecular docking and molecular dynamics simulation respectively.Results:Out of one hundred and fifty-six phytocompounds,fifty-four modulated proteins involved in breast cancer.Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway analysis indicated C.longa exerts its therapeutic effect through regulating several key pathways.Molecular docking analysis revealed that most phytocompounds of C.longa had a good affinity with the key targets.Molecular dynamics simulation showed that ethinylestradiol formed stable ligand-protein complexes.Conclusion:The results of this study will enhance our understanding of the potential molecular mechanisms by which C.longa inhibits breast cancer and lay a foundation for future experimental studies.
基金supported by Talents Introduction Foundation for Universities of Guangdong Province (GD 2011)the Science and Technology Planning Project of Guangzhou (No. 2013J4100071)
文摘The further interaction mechanism towards renin inhibitors was revealed by comparison of renin with different active inhibitors in aqueous solution.Molecular docking and molecular dynamics(MD)simulations were combined for the research.The results reflected that electrostatic and hydrophobic effects were the major interactions for renin inhibitors forming complexes with renin,and some residues were the key to the formation of complex,especially Asp38/Asp226.The factor of different activities performed in renin inhibitors was illustrated as well.For the higher active renin inhibitor,it possessed stronger affinity with renin,and its detected conformation was more extended to fit for the key binding site.This promoted the capacity to form special interactions with the key residues.While conformation of the lower active renin inhibitor performed folded in the active site of renin,the interactions to the important pocket S3sp was restricted,resulting in undesirable bioactivity.
文摘A position and orientation compensation mechanism for the automatic docking device of a launch rocketwas established.The docking process was simulated,and the maximum docking deviation was used for the prototype testing of the compensation mechanism.The compensation mechanism mainly comprises four column pairmotion branch chains with the same structure.When the position of the ground connector panel changes relative to the moving platform,the sliding rods in the four motion branch chains move and rotate to either compress or stretch the connected spring,thereby compensating the position and orientation.First,the dynamic simulation model of the compensation mechanism was established.The docking process was then simulated under the maximum docking deviation.Bench testing of the automatic docking device prototype was carried out.Afterwards,the device was manufactured,and a maximum load test and maximum deviation test were carried out.The results demonstrate that the compensation mechanism meets the design requirements,and the spring stiffness was found as the most important factor in determining the mechanical properties of the system.The proposed compensation mechanism has a number of advantages,including a simple structure,large load bearing capacity,small size,simple installation,and adjustment.
基金the China Postdoctoral Science Foundation(Grant No.2023M730432)the Special Funding for Chongqing Postdoctoral Research Project(Grant No.2022CQBSHTB1010)the Chongqing Postdoctoral Science Foundation(Grant No.CSTB2023NSCQ-BHX0223).
文摘Reservoir-induced earthquakes(RIEs)occur frequently in the Three Gorges Reservoir Area(TGRA)and the rock mass strength of the hydro-fluctuation belt(HFB)deteriorates severely due to the reservoirinduced seismic loads.Three models of typical bedded rock slopes(BRSs),i.e.gently(GIS),moderately(MIS),and steeply(SIS)inclined slopes,were proposed according to field investigations.The dynamic response mechanism and stability of the BRSs,affected by the rock mass deterioration of the HFB,were investigated by the shaking table test and the universal distinct element code(UDEC)simulation.Specifically,the amplification coefficient of the peak ground acceleration(PGA)of the slope was gradually attenuated under multiple seismic loads,and the acceleration response showed obvious“surface effect”and“elevation effect”in the horizontal and vertical directions,respectively.The“S-type”cubic function and“steep-rise type”exponential function were used to characterize the cumulative damage evolution of the slope caused by microseismic waves(low seismic waves)and high seismic waves,respectively.According to the dynamic responses of the acceleration,cumulative displacement,rock pressure,pore water pressure,damping ratio,natural frequency,stability coefficient,and sliding velocity of the slope,the typical evolution processes of the dynamic cumulative damage and instability failure of the slope were generalized,and the numerical and experimental results were compared.Considering the dynamic effects of the slope height(SH),slope angle(SA),bedding plane thickness(BPT),dip angle of the bedding plane(DABP),dynamic load amplitude(DLA),dynamic load frequency(DLF),height of water level of the hydro-fluctuation belt(HWLHFB),degradation range of the hydro-fluctuation belt(DRHFB),and degradation shape of the hydro-fluctuation belt(DSHFB),the sensitivity of factors influencing the slope dynamic stability using the orthogonal analysis method(OAM)was DLA>DRHFB>SA>SH>DLF>HWLHFB>DSHFB>DABP>BPT.
