No abstract

It is well known that the influenza virus causes annual epidemics provoking thousands of deaths annually. Although there is already a vaccine for influenza, the virus mutates and acquires seasonal resistance to medicines. Therefore, due to the urgent need for new compounds with the inhibitory potential of the virus, many studies have presented several substances to avoid inhibitory activity to the enzyme responsible for the release of the virus into the respiratory tract. Here, a demonstrative calculation of theoretical and  chemometric was performed studies of a set of eight chalcones with potential inhibition of the neuraminidase enzyme. It was performed calculations of electronic structure to determine the geometric and electronic parameters using the theory of density functional at M06-2X/6-311++G(d,p) level calculation. The relationship between the structure of the compounds and their activity against the H1N1 influenza virus was accessed by principal component analysis and hierarchical cluster analysis. We hope that our results can help to explain the activities of chalcone analogs to model new compounds with influenza virus activity.

No abstract

This effort was performed to investigate the linear and nonlinear optical (NLO) properties of two 1,2,3-triazole derivatives in several solvent media and in gas-phase at PCM/DFT/CAM-B3LYP/6-311+G(d) level of theory. The static and dynamic NLO parameters as the total dipole moment, the average linear polarizability, the Hyper-Rayleigh Scattering (HRS) first hyperpolarizability, and the average second hyperpolarizabilityare calculated as function of static dielectric constant of the solvents. The computational linear and nonlinear optical studies revealed that both the triazoles derivatives are promising materials for NLO applications.