Aggregation of amyloid beta (Aβ) protein considered as one of contributors in development of Alzheimer's disease (AD). Several investigations have identified the importance of non-steroidal anti-inflammatory drugs (NSAIDs) as Aβ aggregation inhibitors. Here, we have examined the binding interactions of 24 NSAIDs belonging to eight different classes, with Aβ fibrils by exploiting docking and molecular dynamics studies. Minimum energy conformation of the docked NSAIDs were further optimized by density functional theory (DFT) employing Becke's three-parameter hybrid model, Lee-Yang-Parr (B3LYP) correlation functional method. DFT-based global reactivity descriptors, such as electron affinity, hardness, softness, chemical potential, electronegativity, and electrophilicity index were calculated to inspect the expediency of these descriptors for understanding the reactive nature and sites of the molecules. Few selected NSAID-Aβ fibrils complexes were subjected to molecular dynamics simulation to illustrate the stability of these complexes and the most prominent interactions during the simulated trajectory. All of the NSAIDs exhibited potential activity against Aβ fibrils in terms of predicted binding affinity. Sulindac was found to be the most active compound underscoring the contribution of indene methylene substitution, whereas acetaminophen was observed as least active NSAID. General structural requirements for interaction of NSAIDs with Aβ fibril include: aryl/heteroaryl aromatic moiety connected through a linker of 1-2 atoms to a distal aromatic group. Considering these structural requirements and electronic features, new potent agents can be designed and developed as potential Aβ fibril inhibitors for the treatment of AD.

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Over the past few years, chemical conversion of CO2 to alternative fuels such as methanol, dimethyl ether (DME), and hydrocarbons (HCs) is one of the hot topics in chemical engineering. Taking this into consideration, we have investigated the effects of wide range of temperature, pressure and H2/CO2 ratio (with and without CO) on the hydrogenation of CO2 to methanol, DME, and HCs by minimizing the Gibbs free energy. The energy calculations indicate that HC synthesis reaction has the minimum Gibbs free energy change. High pressure, low temperature, and high H2/CO2 ratio favored the methanol and DME synthesis. The HC synthesis is favored by high pressure, low temperature, and high H2/CO2 ratio, but the presence of CO has a major effect on the HC selectivity. The presence of CO suppresses CO2 conversion in all the three reactions studied. CO2 conversion is maximum for the HC synthesis at H2/CO2 > 3. The experimental data obtained from laboratory scale fixed bed reactor show a reasonable comparison with the simulation results. The thermodynamic analysis combined with the catalyst development and chemical kinetics are expected to lead towards a competent methodology for CO2 conversion. © 2018 American Institute of Chemical Engineers Environ Prog, 38: 98–111, 2019

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