Influence of the molecular interaction in the value of molecular volume for the isotropicnematic transition of p-azoxianisol using th emodel HERSW in conjuntion with IPCM model

In this work, we analyzed the experimental pressure-temperature behavior in the Isotropic-Nematic phase transitionfor the liquid crystal p-azoxianisol at 1 atm using a development for the HERSW Conveg Peg model. Additionally, we obtained the values of the molecular volumes for the hard and attractive cores from theoretical quantum calculations at PM3, PM6 and B3LYP/6-311++G levels considering the molecular interaction among the liquidcrystals (PAA)5. We found that the best prediction for experimental data appears when the effect of the molecular interaction is considered in the volume calculation. Specifically for a/b=3.7, V0=70.86 A3 and a/bl=1.95 the best prediction was obtained

A DFT Study on the Efficacy of Linking Agents (Sulfur and Nitrogen) to Connect Trans-azobenzene Sandwiched Between Two Gold Electrodes

Electronic structure calculations were performed to analyze the effectiveness of linking agents (sulfur and nitrogen) in connecting the trans-azobenzene sandwiched between two gold surfaces (Au-atoms). It was analyzed the dynamics of the load carrier and the electronic structure of the molecular backbone by applying an external electric field (EF), also a detailed structural, frontier orbital and natural bond orbital analysis (NBO) were performed. From the NBO analysis, it was possible to predict the path of charge flow in the molecular system. Electrostatic potential mapping allowed us to visualize the charge redistribution in the molecular system caused by the EF application. Our results indicate that when the nitrogen atom is used as a linking agent, the azo group of molecules may enhance their conductivity. This work is licensed under a Creative Commons Attribution 4.0 International License

Identification Of Novel Coumarin Based Compounds As Potential Inhibitors Of The 3-Chymotrypsin-Like Main Protease Of Sars-Cov-2 Using Dft, Molecular Docking And Molecular Dynamics Simulation Studies

SARS-CoV-2 is the pandemic disease-causing agent COVID-19 with high infection rates. Despite the progress made in vaccine development, there is an urgent need for the identification of antiviral compounds that can tackle better the different phases of SARS-CoV-2. The main protease (Mpro or 3CLpro) of SARS-CoV-2 has a crucial role in viral replication and transcription. In this study, an in silico method was executed to elucidate the inhibitory potential of the synthesized 6-tert-octyl and 6-8-ditert-butyl coumarin compounds against the major protease of SARS-CoV-2 by comprehensive molecular docking and density functional theory (DFT), ADMET properties and molecular dynamics simulation approaches. Both compounds shown favorable interactions with the 3CLpro of the virus. From DFT calculations, HOMO-LUMO values and global descriptors indicated promising results for these compounds. Furthermore, molecular dynamics studies revealed that these ligand-receptor complexes remain stable during simulations and both compounds showed considerably high binding affinity to the main SARS-CoV-2 protease. The results of the study suggest that the coumarin compounds 6-tert-octyl and 6-8-ditert-butyl could be considered as promising scaffolds for the development of potential COVID-19 inhibitors after further studies