Enhanced furfural extraction using neoteric hydrophobic solvents for sustainable biomass recovery and bioenergy applications.

The recovery of furfural from hemicellulosic biowastes is important for developing sustainable and renewable energy alternatives to fossil fuels. However, current methods are inefficient and environmentally questionable. To address this issue, this study introduces neoteric hydrophobic solvents, specifically deep eutectic solvents (DESs) and ionic liquids (ILs).

Molecular Guide for Selecting Green Deep Eutectic Solvents with High Monosaccharide Solubility for Food Applications.

Monosaccharides play a vital role in the human diet due to their interesting biological activity and functional properties. Conventionally, sugars are extracted using volatile organic solvents (VOCs). Deep eutectic solvents (DESs) have recently emerged as a new green alternative to VOCs.

Natural deep eutectic solvents for Ultrasonic-Assisted extraction of nutritious date Sugar: Molecular Screening, Experimental, and prediction.

The aim of this study is to develop an environmentally friendly and effective method for the extraction of nutritious date sugar using natural deep eutectic solvents (NADES) and ultrasound-assisted extraction (USAE). The careful design of a suitable NADES-USAE system was systematically supported by COSMO-RS screening, response surface method (RSM) and artificial neural network (ANN). Initially, 26 natural hydrogen bond donors (HBDs) were carefully screened for sugar affinity using COSMO-RS.

Critical Properties of Ternary Deep Eutectic Solvents Using Group Contribution with Extended Lee-Kesler Mixing Rules.

One of the most commonly used molecular inputs for ionic liquids and deep eutectic solvents (DESs) in the literature are the critical properties and acentric factors, which can be easily determined using the modified Lydersen-Joback-Reid (LJR) method with Lee-Kesler mixing rules. However, the method used in the literature is generally applicable only to binary mixtures of DESs. Nevertheless, ternary DESs are considered to be more interesting and may provide further tailorability for developing task-specific DESs for particular applications.

The curious case of polyphenols as green corrosion inhibitors: a review on their extraction, design, and applications.

Over the past century, a substantial amount of research focused on developing corrosion inhibitors, with a special focus on green "plant-based" corrosion inhibitors. Among the various types of inhibitors, polyphenols emerged as a promising candidate due to their advantageous characteristics, which include being inexpensive, biodegradable, renewable, and, most importantly, safe for both the environment and humans. Their performance as sustainable corrosion inhibitors have encouraged many electrochemical experiments as well as theoretical, mechanistic, and computational studies, with many papers reporting inhibition efficiencies of over 85%.

Solvent Regeneration Methods for Combined Dearomatization, Desulfurization, and Denitrogenation of Fuels Using Deep Eutectic Solvents.

Deep eutectic solvents (DESs) can be used as potential solvents for various applications. However, their recovery depends on both economic and environmental considerations. In this study, the possibilities for the recovery of methyl triphenyl phosphonium bromide/triethylene glycol (MTPPB/TEG 1:4) after the application of combined dearomatization, desulfurization, and denitrogenation of fuels are investigated.

Biosorption of zinc (II) from synthetic wastewater by using Inula Viscosa leaves as a low-cost biosorbent: Experimental and molecular modeling studies.

The use of biosorption as a strategy for lowering the amount of pollution caused by heavy metals is particularly encouraging. In this investigation, a low-cost and efficient biosorbent, Inula Viscosa leaves were used to remove zinc ions (Zn) from synthetic wastewater. A Fourier transform infrared spectroscopy experiment, a scanning electron microscopy experiment, and an energy dispersive X-ray spectroscopy experiment were used to describe the support.

Predicting the Surface Tension of Deep Eutectic Solvents Using Artificial Neural Networks.

Studies on deep eutectic solvents (DESs), a new class of "green" solvents, are attracting increasing attention from researchers, as evidenced by the rapidly growing number of publications in the literature. One of the main advantages of DESs is that they are tailor-made solvents, and therefore, the number of potential DESs is extremely large. It is essential to have computational methods capable of predicting the physicochemical properties of DESs, which are needed in many industrial applications and research.

drug discovery of IKK-β inhibitors from 2-amino-3-cyano-4-alkyl-6-(2-hydroxyphenyl) pyridine derivatives based on QSAR, docking, molecular dynamics and drug-likeness evaluation studies.

The Inhibitor of IKK-β (nuclear factor kappa B kinase subunit beta), a specific modulator of NF-κB (nuclear factor-κB), is considered a valid target to discover new active compounds for various cancers and rheumatoid arthritis treatment. In this study a series of thirty 2-amino-3-cyano-4-alkyl-6-(2-hydroxyphenyl) pyridine derivatives was involved for a quantitative structure activity relationship model (QSAR) elaboration which allows the prediction of the pIC50 values of new designed compounds. The model can be used to predict the activity of new compounds within its applicability domain.