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Today, fungal infection has become more common disease especially in some cases, such as AIDS, cancer, and organ transplant which the immune system is suppressed. On the other hand, due to the increasing resistance to current antifungal drugs, more and more options for design of novel more efficient compounds with higher resistance are needed. In this study, a series of a fluconazole analogues were subjected to quantitative structure-activity relationship analysis to find the structure requirements for modeling adequate candidate. The best multiple linear regression equation was achieved from GA-PLS and MLR modeling. Subsequently, in silico screening study was applied to found new potent lead compounds based on the resulted model. The ability of the best designed compounds for antifungal activity was investigated by using molecular dynamic (MD) and molecular docking simulation. The results showed that compound F13 can efficiently bind to lanestrol 14-α demethylase target similar to other antifungal azoles. The molecular docking studies revealed an interesting binding profile with very high receptor affinity to the CYP51 active site. The triazole moiety of ligand F13 pointed to HEM group in lanestrol 14-α demethylase site and coordinated to Fe of HEM through its N4 atom. Also, there was a convenient relevance between QSAR and docking results. With the compound F13 which demonstrated the most promising minimum inhibitory concentration (MIC) values, it can be concluded that F13 is appropriate candidate for the development as antifungal agent.

In this paper, acoustic streaming generated by standing waves in a cylindrical enclosure filled with water is simulated. The effects of geometry, vibrating amplitude and frequency on formation of streaming structures are numerically investigated. The vibrating source is located at the central region of the lower plate. This source generates a plane wave at the bottom of the cylinder. The complete Navier-Stokes equations are considered and an explicit finite-difference method is used to track the acoustic waves. Water in this simulation is assumed to be a Newtonian rotational compressible single-phase liquid with an accurate equation of state. Equations are derived in Lagrangian cylindrical coordinates, using the condition of axial symmetry. The variation of acoustic pressure demonstrates a periodic modulation. The shape of the mean flow field in a period of the modulation does not differ significantly from the second period and there is a steady state condition for all periods. Results showed stronger acoustic streaming because of a decrease in enclosure height and decrease in frequencies.In addition, the increase in the enclosure radius or radius of the vibrating plate and the increase in the maximum displacement of the vibrating plate caused higher acoustic streaming velocities.