Design and synthesis of cinanserin analogs as severe acute respiratory syndrome coronavirus 3CL protease inhibitors

The severe acute respiratory syndrome (SARS) coronavirus 3CL protease is an attractive target for the development of anti-SARS drugs. In this paper, cinanserin (1) analogs were synthesized and tested for the inhibitory activities against SARS-coronavirus (CoV) 3CL protease by fluorescence resonance energy transfer (FRET) assay. Four analogs show significant activities, especially compound 26 with an IC(50) of 1.06 microM.     

Numerical simulations of a Cu–water nanofluid-based parabolic-trough solar collector

Journal of Thermal Analysis and Calorimetry - In this study, the thermal and flow characteristics of a parabolic-trough solar collector have been numerically investigated. The turbulent flow inside...     

Semi-analytical study of impingement cooling of metal foam heat sinks of CPUs with air and hydrogen jets under LTNE condition

Journal of Thermal Analysis and Calorimetry - In this paper, a mathematical model for heat transfer in a heat sink covered by an open-cell metal foam under impinging jet flow is presented. Hydrogen...     

Synthesis and biological evaluation of novel isopropanolamine derivatives as non-peptide human immunodeficiency virus protease inhibitors

Novel potential human immunodeficiency virus (HIV) protease inhibitors were designed by a combination of nelfinavir and amprenavir motifs. The designed compounds were prepared by a facile synthetic route and their stereochemistry was further confirmed by a stereospecific synthesis from commercially available (S)-2-oxiranylmethyl m-nitrobenzenesulfonate. All compounds were tested for their ability in inhibiting HIV type 1 protease activity with the published method of reference 19. Derivatives 1a--u exhibited moderate to significant inhibitory activities in preliminary bioassay. The best compound 1a has IC50 value of 0.02 microM, comparable to that of amprenavir. A docking study on compounds 1a--u was performed using the published X-ray crystal structure of HIV type 1 protease, all compounds bound to the HIV type 1 protease in an extended conformation and the scaffoldings of the binding conformations could be aligned quite well. Comparative molecular field analysis (CoMFA) study was performed to explore the specific contributions of electrostatic and steric effects in the binding of these new compounds to HIV type 1 protease and a predictive CoMFA model was built with thirteen compounds as training set. Test analysis of other five compounds as test set demonstrated that the CoMFA model has strong predictive ability to this series of compounds. It will be very useful to further optimize the designed inhibitors.     

Recent developments of advanced numerical heat transfer in porous media

Journal of Thermal Analysis and Calorimetry -     

A CFD investigation of the effect of non-Newtonian behavior of Cu–water nanofluids on their heat transfer and flow friction characteristics

Journal of Thermal Analysis and Calorimetry - In the present study, a finite volume method is used to investigate heat transfer and flow friction behavior of non-Newtonian nanofluids. To study a...     

Numerical study of nonlinear mixed convection inside stagnation-point flow over surface-reactive cylinder embedded in porous media

Nonlinear mixed convection of heat and mass in a stagnation-point flow of an impinging jet over a solid cylinder embedded in a porous medium is investigated by applying a similarity technique. The problem involves a heterogenous chemical reaction on the surface of the cylinder and nonlinear heat generation in the porous solid. The conducted analysis considers combined heat and mass transfer through inclusions of Soret and Dufour effects and predicts the velocity, temperature and concentration fields as well as the average Nusselt and Sherwood number. It is found that intensification of the nonlinear convection results in development of higher axial velocities over the cylinder and reduces the thickness of thermal and concentration boundary layers. Hence, consideration of nonlinear convection can lead to prediction of higher Nusselt and Sherwood numbers. Further, the investigation reveals that the porous system deviates from local thermal equilibrium at higher Reynolds numbers and mixed convection parameter.

     

A simplified mathematical study of thermochemical preparation of particle oxide under counterflow configuration for use in biomedical applications

This study mathematically presents a counterflow non-premixed thermochemical technique for preparing a particle oxide used for cancer diagnosis and treatment. For this purpose, preheating, reaction, melting, and oxidation processes were simulated considering an asymptotic concept. Mass and energy conservation equations in dimensional and non-dimensional forms were solved using MATLAB^®. To preserve the continuity in the system and calculate the locations of melting and flame fronts, promising jump conditions were derived. In this research, variations in flame temperature, flame front location and mass fractions of the particle, particle oxide and oxidizer, with position, Lewis number and initial temperature of the particles were investigated. The simulation results were compared with those obtained from an earlier experimental study under the same conditions. Regarding the comparison, an appropriate compatibility was observed between the results. Based on the simulation results, flame temperature was found to be about 1310 K. Positions of flame and melting fronts were found to be ??1.8 mm and ??1.78 mm, respectively.

     

A LBM–DEM solver for fast discrete particle simulation of particle–fluid flows

The lattice Boltzmann method (LBM) for simulating fluid phases was coupled with the discrete element method (DEM) for studying solid phases to formulate a novel solver for fast discrete particle simulation (DPS) of particle–fluid flows. The fluid hydrodynamics was obtained by solving LBM equations instead of solving the Navier–Stokes equation by the finite volume method (FVM). Interparticle and particle–wall collisions were determined by DEM. The new DPS solver was validated by simulating a three-dimensional gas–solid bubbling fluidized bed. The new solver was found to yield results faster than its FVM–DEM counterpart, with the increase in the domain-averaged gas volume fraction. Additionally, the scalability of the LBM–DEM DPS solver was superior to that of the FVM–DEM DPS solver in parallel computing. Thus, the LBM–DEM DPS solver is highly suitable for use in simulating dilute and large-scale particle–fluid flows.