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High-throughput computational screening and in vitro evaluation identifies 5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione(C3),as a novel EGFR—HER2 dual inhibitor in gastric tumors

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Oncology Research 2024年第2期32卷 251-259页

作者： MESFER al SHAHRANI REEM GAHTANI mohammad ABOHASSAN mohammad alSHAHRANI YASSER alRAEY AYEd dERA mohammad RAJEH ASIRI PRASANNA RAJAGOPalAN department of Clinical Laboratory Sciences College of Applied Medical SciencesKing Khalid UniversityAbhaSaudi Arabia

Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation,adhesion,angiogenesis,and *** therapies are ineffective due to the intra-tumoral heterogeneity and concomitant genetic ***,dual inhibition strategies are recommended to increase potency and reduce *** this study,we have conducted computational high-throughput screening of the ChemBridge library followed by in vitro assays and identified novel selective inhibitors that have a dual impediment of EGFR/HER2 kinase ***-based High-throughput Virtual Screening(d-HTVS)was used to screen the whole ChemBridge small molecular library against EGFR and *** atomistic molecular dynamic simulation was conducted to understand the dynamics and stability of the protein-ligand ***/HER2 kinase enzymes,KATOIII,and Snu-5 cells were used for in vitro *** atomistic Molecular dynamics simulations followed by solvent-based Gibbs binding free energy calculation of top molecules,identified compound C3(5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione)to have a good affinity for both EGFR and *** predicted compound,C3,was promising with better binding energy,good binding pose,and optimum interactions with the EGFR and HER2 residues.C3 inhibited EGFR and HER2 kinases with IC50 values of 37.24 and 45.83 nM,*** GI50 values of C3 to inhibit KATOIII and Snu-5 cells were 84.76 and 48.26 nM,*** on these findings,we conclude that the identified compound C3 showed a conceivable dual inhibitory activity on EGFR/HER2 kinase,and therefore can be considered as a plausible lead-like molecule for treating gastric cancers with minimal side effects,though testing in higher models with pharmacokinetic approach is required.

关键词： dual inhibitor drug discovery EGFR/HER2 kinase Gastric cancer High-throughput screening

Effects of grain's shape-and size-polydispersities,orientation,and area fraction on tortuosity and permeability of 2d granular media

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Particuology 2024年第7期90卷 535-557页

作者： Ke Cao Huisu Chen mohammad Iqbal Khan Mingqi Li Lin Liu Jiangsu Key Laboratory of Construction Materials School of Materials Science and EngineeringSoutheast UniversityNanjing 211189China department of Civil Engineering College of EngineeringKing Saud UniversityP.O.Box 800Riyadh 11421Saudi Arabia School of Civil and Transportation Engineering Hebei University of TechnologyTianjin 300401China College of Civil and Transportation Engineering Hohai UniversityNanjing210098China

The microstructure of granular media, including grain's shape- and size-polydispersities, orientation, and area fraction can potentially affect its permeability. However, few studies consider the coupling effects of these features. This work employs geometrical probability and stereology to establish quantitative relationships between the above microstructural features and the geometric tortuosity of the two-dimensional granular media containing superellipse, superoval, and polygon grains. Then the lattice Boltzmann method (LBM) is used to determine the permeabilities of these granular media. By combining the tortuosity model and the LBM-derived permeabilities, modified K–C equations are formulated to predict the permeability and the shape factor, considering the grain's shape- and size-polydispersities, orientation, and area fraction. The reliability of these methods can be verified by comparing them with both our simulations and available experimental, theoretical, and numerical data reported in the literature. The findings implicate that the tortuosity and permeability of the granular media are strongly correlated with the grain's shape, orientation, and area fraction but unaffected by the size polydispersity and spatial arrangement of grains. Only circularity is not enough to derive a unified formula for considering the impact of grain shape on tortuosity and permeability, other shape parameters need to be explored in the future.

关键词： Geometric tortuosity Konzey-Carman equation Shape and size ploydispersities Grain orientation Lattice Boltzmann method Granular media

The Effect of Spironolactone Loading on the Properties of 3d-Printed Polycaprolactone/Gold Nanoparticles Composite Scaffolds for Myocardial Tissue Engineering

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Journal of Bionic Engineering 2024年第2期21卷 924-937页

作者： Sharareh Ghaziof Shahrokh Shojaei Mehdi Mehdikhani mohammad Khodaei Milad Jafari Nodoushan department of Biomedical Engineering Central Tehran BranchIslamic Azad UniversityTehran***Iran Stem Cells Research Center Tissue Engineering and Regenerative Medicine InstituteCentral Tehran BranchIslamic Azad UniversityTehran***Iran department of Biomedical Engineering Faculty of EngineeringUniversity of IsfahanIsfahan***Iran Materials Engineering Group Golpayegan College of EngineeringIsfahan University of TechnologyGolpayegan87717-67498Iran Hard Tissue Engineering Research Center Tissue Engineering and Regenerative Medicine InstituteCentral Tehran BranchIslamic Azad UniversityTehran***Iran

Engineered cardiac constructs(ECC)aid in the progression of regenerative medicine,disease modeling and targeted drug delivery to adjust and aim the release of remedial combination as well as decrease the side effects of *** this research,polycaprolactone/gold nanoparticles(PCL/GNPs)three-dimensional(3d)composite scaffolds were manufactured by 3d printing using the fused deposition modeling(FdM)method and then coated with gelatin/spironolactone(GEL/SPL).Scanning electron microscopy(SEM)and Fourier transform-infrared spectroscopy(FTIR–ATR)were applied to characterize the ***,drug release,biodegradation,behavior of the myoblasts(H9C2)cell line,and cytotoxicity of the 3d scaffolds were *** microstructural observation of the scaffolds reported interconnected pores with 150–300µm in *** 3d scaffolds were degraded significantly after 28 days of immersion in stimulated body fluid(SBF),with the maximum rate of GEL-coated 3d *** release from cross-linked GEL coating demonstrated the excess of drug release over time,and according to the control release systems,the drug delivery systems(ddS)went into balance after the 14th *** addition,cell culture study showed that with the addition of GNPs,the proliferation of(H9C2)was enhanced,and with GEL/SPL coating the cell attachment and viability were improved *** findings suggested that PCL/GNPs 3d scaffolds coated with GEL/SPL can be an appropriate choice for myocardial tissue engineering.

关键词： Polycaprolactone Gold nanoparticles drug delivery systems Spironolactone Cell behavior Myoblasts

The modeling non-sequential double ionization of helium atom under highintensity femtosecond laser pulses with shielding charge approximation

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Communications in Theoretical Physics 2024年第2期76卷 151-156页

作者： Marjan Zakavi mohammad Sabaeian department of Physics Faculty of ScienceShahid Chamran University of AhvazIran Center for Research on Laser and Plasma Shahid Chamran University of AhvazIran

In this study,we successfully extracted the‘knee structure’for non-sequential double ionization(NSdI)in the helium *** achieve this,for the first time,we solved the time-dependent Schrödinger equation in three dimensions for the helium atom,utilizing the shielding charge *** findings corroborate prior observations by Wang et al[Wang and Eberly,***.105,083001(2010)],demonstrating that NSdI occurs within a narrower time window in circular polarization compared to linear *** a result,the yield of linear polarization was higher than that of circular polarization,aligning with the previously reported ***,in the case of circular polarization,the time window further narrows with increasing intensity,attributed to a decrease in the time-of-flight.

关键词： NSdI knee structure TdSE shielding charge helium 3d-TdSE

Sacrificial piles as a countermeasure against local scour around underwater pipelines

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Water Science and Engineering 2024年第2期17卷 187-196页

作者： Forough Raeisi Seyed mohammad ali Zomorodiann Masih Zolghadr Hazi mohammad Azamathulla department of Water Engineering Shiraz UniversityShiraz ***Iran department of Water Sciences Engineering Jahrom UniversityJahrom ***Iran department of Civil and Environmental Engineering The University of the West IndiesSt.Augustine CampusTrinidad 331310Republic of Trinidad and Tobago

Local scour around pipelines crossing rivers or in marine environments is a significant *** can lead to failure of the pipelines resulting in environmental side effects and economic *** study developed an experimental method to reduce local scour around pipelines with a steady flow of clear water by installing cylindrical and cubical sacrificial *** sizes of sacrificial piles were examined in a linear *** piles were installed on the upstream side of the pipeline at three *** scour depth reduction rates below the pipeline were *** results showed that sacrificial piles could protect a pipeline from local scour.A portion of scoured sediment around the sacrificial piles was deposited beneath the *** sediment accumulation reduced the scour depth beneath the *** of the experimental results demonstrated that the size of piles(d),the spacing between piles,and the distance between the pipe and piles(Xp)were the variables that reduced the maximum scour beneath the pipeline with a diameter of *** the piles with d=0.40d and 0.64d,X_(p)=4Od was the optimal distance to install a group of piles,and cubical piles could mitigate scour more effectively than cylindrical piles under similar *** the piles with d=d,the greatest reduction in scour depth was achieved at X_(p)=50d with any desired spacings between piles,and cylindrical piles in this dimension could protect the pipeline against scour more effectively than cubical piles.

关键词： Clear water River crossing pipeline Local scour Self-burial process Sediment transport

A new fractional order 6d chaotic model:Study of model dynamics,system structure graph,electronic circuit realization and fractional control

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Journal of Ocean Engineering and Science 2024年第2期9卷 112-125页

作者： M.Higazy Norah almalki Shabbir Muhammad A.al-Ghamdi department of Mathematics and Statistics College of ScienceTaif UniversityP.O.Box 11099Taif 21944Saudi Arabia department of Physics and Engineering Mathematics Faculty of Electronic EngineeringMenoufia UniversityMenouf 32952Egypt Research Center for Advanced Materials Science(RCAMS) King Khalid UniversityP.O.Box 9004Abha 61413Saudi Arabia department of Chemistry College of ScienceKing Khalid UniversityP.O.Box 9004Abha 61413Saudi Arabia department of Physics Faculty of ScienceKing Abdulaziz UniversityP.O.Box 80203Jeddah 21589Saudi Arabia

A new fractional 6d chaotic model is constructed in this *** new fractional 6d chaotic model has six positive parameters plus the fractional order with eight nonlinear *** complicated chaotic dy-namics of the new fractional 6d model is presented and *** basic properties of this model are studied and its chaotic attractors,dissipative feature,symmetry,equilibrium points,Lyapunov Exponents are *** new dynamics of the 6d fractional model is numerically simulated using Matlab *** addition,utilizing the graph theory tools certain structural characteristics are *** electrical circuit is built to implement the new 5.4 fractional order 6d ***,an active fractional order controller is proposed to control the new model at different fractional *** chaos of the new model is very useful and can be used to produce random keys for data encryption.

关键词： Chaotic systems Fractional calculus Lyapunov exponents Chaotic attractors Adjacency matrix Hermitian matrix Electronic circuit realization

Accurate 3d Thermal Network development for direct-drive Outer-rotor Hybrid-PM Flux-switching Generator

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Chinese Journal of Electrical Engineering 2024年第2期10卷 80-92页

作者： ali Zarghani mohammad Farahzadi Aghil Ghaheri Karim Abbaszadeh Faculty of Electrical Engineering Shahid Beheshti UniversityTehran ***Iran Faculty of Electrical Engineering University of Science and CultureTehran ***Iran department of Electrical Engineering K.N.Toosi University of TechnologyTehran ***Iran

Heat and thermal problems are major obstacles to achieving high power density in compact permanent magnet(PM)***,a comprehensive,accurate,and rapid temperature rise estimation method is required for novel electric machines to ensure safe and reliable operations.A unique three-dimensional(3d)lumped parameter thermal network(LPTN)is presented for accurate thermal modeling of a newly developed outer-rotor hybrid-PM flux switching generator(OR-HPMFSG)for direct-drive ***,the losses of the OR-HPMFSG are calculated using 3d finite element analysis(FEA).Subsequently,all machine components considering the thermal contact resistance,anisotropic thermal conductivity of materials,and various heat flow paths are comprehensively modeled based on the thermal *** the proposed 3-d LPTN,internal nodes are considered to predict the average temperature as well as the hot spots of all active and passive *** measurements are performed on a prototype OR-HPMFSG to validate the efficiency of the 3-d LPTN.A comparison of the results at various operating points between the developed 3-d LPTN,experimental test,and FEA indicates that the 3-d LPTN quickly approximates the hotspot and mean temperature of all components under both transient and steady states with high accuracy.

关键词： direct-drive wind turbine hybrid-PM flux switching generator lumped parameter thermal network temperature estimation 3d thermal modeling

The optimal semi-analytical modeling for the infinite-conductivity horizontal well performance under rectangular bounded reservoir based on a new instantaneous source function

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Petroleum 2024年第1期10卷 68-84页

作者： Firas A.A.al-Kabbawi Independent scholar LivingstonScotlandUNITED KINGDOM

The main objective of this study is to develop the optimal semi-analytical modeling for the infiniteconductivity horizontal well performance under rectangular bounded reservoir based on a new instantaneous source *** available semi-analytical infinite-conductivity models(ICMs)for horizontal well under rectangular bounded reservoir in literature were developed by applying superposition of pressures in space(SPS).A new instantaneous source function(i.e.,instantaneous uniform-flux segmentary source function under bounded reservoir)is derived to be used instead of SPS to develop the optimal semi-analytical *** new semi-analytical ICM is verified with ICM of Schlumberger[1]and with previous semi-analytical ICMs in terms of bottom hole pressure(BHP)profile and inflow rate distribution along the *** model is also validated with real horizontal wells in terms of inflow rate distribution along the *** results show that the developed model gives the optimal semi-analytical modeling for the infinite-conductivity horizontal well performance under rectangular bounded *** that,high computationalefficiency and high-resolution of wellbore discretization have been achieved(i.e.,wellbore segment number could be tens of hundreds depending on solution requirement).The results also show that at pseudosteady state(PSS)flow regime,inflow rate distribution along the wellbore by previous semi-analytical ICMs is stabilized U-shaped as performance of inflow rate distribution at late radial flow ***,the previous semi-analytical ICMs are incorrectly modeling inflow rate distribution at PSS flow regime due to the negative influence of applying *** optimal semi-analytical ICM is in a general form and real time domain,and can be applicable for 3d horizontal well and 2d vertical fracture well under infinite and rectangular bounded reservoirs,of uniform-flux and infinite-conductivity wellbore conditions at any time of well life.

关键词： Infinite-conductivity model Horizontal well performance Semi-analytical modeling Rectangular bounded reservoir Instantaneous source functions Flow regimes

Synchrotron X-ray micro-computed tomography imaging of solid bridges between potash particles near contact points

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Particuology 2024年第9期92卷 24-29页

作者： Mojtaba Nabipoor Hassankiadeh mohammad Mehdi Heydari Carter Blocka Lifeng Zhang department of Chemical and Biological Engineering University of SaskatchewanSKS7N 5A9SaskatoonCanada

Chemical fertilizers,such as potash,have a strong tendency to cake when exposed to *** this work,a novel synchrotron-based X-ray tomography 3d-imaging technique was for the first time employed to investigate the solid bridge formation from 2d and 3d *** processing and a theoretical model were presented to demonstrate recrystallization near contact points between potash particles during a conventional drying *** effect of initial moisture content on the water activity of surface surrounding the contact points was *** results showed that by increasing the moisture content of particles(3%–5%),the dissolution of sylvite increased and the solid bridge length between potash particles was enlarged from 28μm to 44μm due to supersaturation *** addition,the external porosity of potash particles at the end of drying process decreased from 25.3%to 19.5%for 3%and 5%moisture content,respectively.

关键词： Potash fertilizer Solid bridge Recrystallization Synchrotron X-ray micro-CT imaging drying process