Computer-Aided Design and Synthesis of (Functionalized quinazoline)–(α-substituted coumarin)–arylsulfonate Conjugates against Chikungunya Virus

Chikungunya virus (CHIKV) has repeatedly spread via the bite of an infected mosquito and affected more than 100 countries. The disease poses threats to public health and the economy in the infected locations. Many efforts have been devoted to identifying compounds that could inhibit CHIKV. Unfortunately, successful clinical candidates have not been found yet. Computations through the simulating recognition process were performed on complexation of the nsP3 protein of CHIKV with the structures of triply conjugated drug lead candidates. The outcomes provided the aid on rational design of functionalized quinazoline-(α-substituted coumarin)-arylsulfonate compounds to inhibit CHIKV in Vero cells. The molecular docking studies showed a void space around the β carbon atom of coumarin when a substituent was attached at the α position. The formed vacancy offered a good chance for a Michael addition to take place owing to steric and electronic effects. The best conjugate containing a quinazolinone moiety exhibited potency with EC₅₀ = 6.46 μM, low toxicity with CC₅₀ = 59.7 μM, and the selective index (SI) = 9.24. Furthermore, the corresponding 4-anilinoquinazoline derivative improved the anti-CHIKV potency to EC₅₀ = 3.84 μM, CC₅₀ = 72.3 μM, and SI = 18.8. The conjugate with 4-anilinoquinazoline exhibited stronger binding affinity towards the macro domain than that with quinazolinone via hydrophobic and hydrogen bond interactions.     

On the adsorption kinetics of an eco-friendly surfactant n-decyl-β-D-maltopyranoside

Eco-friendly surfactant alkyl polyglycosides (APGs) have garnered ample interest in the literature. However, the adsorption kinetics of APGs at an air-water interface has not been studied to date. Consequently, this study aimed at investigating the adsorption kinetics of the APG n-decyl-β-D-maltopyranoside (β-C₁₀G₂) at a freshly created air-water interface. The dynamic and equilibrium surface tension (ST) of the aqueous β-C₁₀G₂ solutions were experimentally measured at varying concentrations using a pendant bubble tensiometer and the ST data were examined via theoretical simulations using the Langmuir and Frumkin models. The fitting results revealed that the Frumkin model (with K = −2.9) well-predicted the equilibrium ST data; signifying a considerable cohesive intermolecular force amidst the adsorbed β-C₁₀G₂ molecules. The theoretical mixed-controlled ST profiles (predicted by the Frumkin model) described the dynamic ST data reasonably well, but the adsorption rate constant increased significantly at increasing concentration. A comparison on the ST data of β-C₁₀G₂ and β-C₁₂G₂ (n-dodecyl-β-D-maltopyranoside) was also conducted and a relatively greater surface-activity and lower cmc of the latter alkyl glycoside was observed.     

Integrating process and power grid models for optimal design and demand response operation of giga-scale green hydrogen

Electrolysis-based hydrogen production can play a significant role in industrial decarbonization, and its economic competitiveness can be promoted by designing demand response operating schemes. Nevertheless, the scale of industrial supply plants may be significantly large (on the order of gigawatts), meaning that electricity prices cannot be treated as an input for scheduling problems, that is, the “price taker” approach. This article presents a framework for the optimization of a large-scale, electricity-powered hydrogen production facility considering its integration with the power grid. Using a computational case study, we present an iterative scheme for integrating the process model with a model for power grid optimization and capacity expansion, taking the popular GenX model as an example.