The discovery of antibacterials is considered one of the greatest medical achievements of all time. In this work, a combination of three computational analyzes: 3D-QSAR, molecular docking and ADME evaluation were applied in thienopyrimidine derivatives intended toward gram-positive bacterium Staphylococcus aureus. The validity of 3D-QSAR model was tested with a set of data which is divided into a training and a test set. The two models constructed (CoMFA and CoMSIA) show good statistical reliability (q2 = 0.758; r2 = 0.96; r2pred = 0.783) and (q2 = 0.744; r2 = 0.97; r2pred = 0.625) respectively. In addition, docking methods were applied to understand the structural features responsible for the affinity of the ligands in the binding of S. aureus DNA gyrase. Drug likeness and ADME analysis applied in this series of new proposed compounds, have shown that the five lead molecules would have the potential to be effective drugs and could be used as a starting point for designing compounds against Staphylococcus aureus.
In this paper we investigate theoretically the electronic and optical properties of six based Iridium imidazolylidene complexes (numbered 1a, 1b, 2, 2b, 3, 3b) serving as serious candidates for OLED systems. Computations using methods rooted into DFT and TD-DFT explain the observed optical properties. Observed absorption bands have been assigned and computations of the lowest triplet excited states have been performed. Whereas complexes 1a and 1b are non-emissive in solution, the simulated phosphorescence spectra of complexes 2, 2b 3, 3b taking into account the vibrational contributions to the electronic transitions fit nicely the observed ones. The use of vibronic coupling permitted to reproduce and explain the structured phosphorescence spectrum of complexes 2 and 2b, as well as the absence of such structure for complexes 3 and 3b.
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