Curcumin is the most effective therapeutic agent and has anticancer activity. But due to the diketone moiety, it has a weak pharmacokinetic profile. The aim is to identify the best candidate from the designed mono-carbonyl curcumin derivatives that bind to the T790M mutated crystal structure. Three distinct EGFR crystal structures, including the wild-type (PDB: 1M17 and 4I23) and T790M mutant (PDB: 6LUD), were subjected to comparative molecular docking. Focusing on the T790M mutated crystal structure (6LUD), NME 3 was then studied for molecular dynamics. Designated derivatives were found to have good ADMET properties. Among all the New Molecular Entities, NME1, 2, and 3 were found to have good binding affinity towards 1st, 2nd, and 3rd generation EGFR crystal structures and a greater dock score than standard curcumin. Therefore, NME 3 was further studied for molecular dynamics, and results were compared with those of the co-crystallised ligand S4 (Osimertinib). It was found that the RMSD (1.8 Å), RMSF (1.45 Å ), and radius of gyration (4.87 Å) values of NME 3 were much lower than those of S4 (Osimertinib). All this confirms that our designed NME 3 is more stable than reference S4 (Osimertinib).
Development of a novel lectin-based gold nanoparticle point-of-care immunoassay for rapid diagnosis of patients with severe Dengue infection
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Recent Advances in Organic Sensors for the Detection of Ag+ Ions: A Comprehensive Review (2019–2023)
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Acute and sub-acute toxic effects of cadmium to freshwater tropical oligochaete Tubifex tubifex with special reference to oxidative stress and behavioural biomarkers
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Highly efficient construction of multi-substituted aminopyrazoles derivatives via iodine-mediated three-components reaction as potential anticancer agents
Unravelling hydrogen bond network in methanol-propanol mixtures via molecular dynamics simulation and experimental techniques
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Photo‐Modulation of Gene‐Editing Enzymes CRISPR/Cas9 with Bifunctional Small‐Molecule Ligands†
Photo-modulation of gene-editing enzymes CRISPR/Cas9 has been achieved by a bifunctional small-molecule ligands strategy.
Comprehensive Summary
The control of protein functions with light is valuable for spatiotemporal probing of biological systems. Current small-molecule photo- modulation methods include the light-induced uncaging of inhibitors and chromophore-assisted light inactivation with reactive oxygen species (ROS). However, the constant target protein expression results in inadequate photo-modulation efficiency, particularly for less potent inhibitors and chromophores. Herein, we report a novel bifunctional small-molecule ligands strategy to photo-modulate gene-editing enzymes CRISPR/Cas9. A coumarin-derived small-molecule ligand Bhc-BRD0539 is developed to uncage the active inhibitor upon light irradiation and to generate ROS in the Cas9 proximity for the dual inhibition of Cas9 activity. Our results highlight the synergistic photo-modulation with bifunctional small-molecule ligands, which offers a valuable addition to current CRISPR/Cas9 photo-modulation technologies and may extend to other protein classes.
Transparent Conductive Encapsulants for Photoelectrochemical Applications
“Utilizing sunlight to directly generate fuels using photoelectrochemical reactions is a promising route to renewable, net carbon-neutral fuels. However, a common problem in this field is semiconductor degradation in aqueous environments. Transparent conductive encapsulants (TCEs) are tested to protect semiconductor photoelectrodes for solar fuel generation. TCE electrochemical performance is characterized and TCEs successfully help retain the photovoltage of protected photoelectrodes….“ Learn more about the story behind the research featured on the front cover in this issue's Cover Profile. Read the corresponding Research Article at 10.1002/celc.202300209.
Abstract
Invited for this issue's Front Cover is a group of researchers from the Materials, Chemistry, and Computational Science Directorate at the National Renewable Energy Laboratory, led by Dr. Ann L. Greenaway. The front cover picture shows the surface of a TCE sheet, with the metallized spheres that act as conductive pathways from the semiconductor surface, through the polymer matrix, to the electrochemical interface. The rainbow represents the light going through the TCE layer to the semiconductor below. The primary electrochemical reaction used in this work was the first reduction of methyl viologen, as illustrated with the floating chemical structures. Cover design by Talysa Klein (https://www.tk2.design/). Read the full text of the Research Article at 10.1002/celc.202300209.
Electrocatalytic Performance of Interconnected Self‐Standing Tin Nanowire Network Produced by AAO Template Method for Electrochemical CO2 Reduction
Interconnected-branched anodically oxidized tin nanowires: This electrode is produced via electrodeposition on aluminum anodic oxide (AAO) template followed by anodic oxidation. The electrode gave ~87 % Faradaic efficiency for formate with −14.55 mA cm−2 current density. It preserved the product selectivity for 12 h with a slight decline in current density. (RE: Reference electrode).
Abstract
In this study, we used a specially designed aluminum anodic oxide (AAO) template technique to produce interconnected self-standing tin nanowire electrocatalysts having a high surface-to-volume ratio for CO2 reduction toward formate. These electrodes consisted of interconnected tin nanowires with 150 nm diameter and 7 μm length supported on 70–100 μm thick tin film. As prepared electrodes produced 6 times higher formate than the flat tin sheets, yet Faradaic efficiencies (FE%) were unsatisfactory. The main reason for low FE% is determined as the etching of native oxide on tin nanowires during hot alkali treatment to remove AAO and remnant aluminum. Porous anodic oxidation in 1 M NaOH solution was realized to recover tin oxides on the surface. Anodized tin nanowire electrocatalysts produced higher formate than anodized tin sheets, reaching FEformate% of ~87 at −1 V vs. RHE cathodic reduction potential. Moreover, while anodic oxide on flat tin flaked off the surface in 1 h, these electrodes preserved their integrity and formate production ability even after 12 h.
Recent Advances of Aqueous Electrolytes for Zinc‐Ion Batteries to Mitigate Side Reactions: A Review
Key areas of electrolytes in zinc-ion batteries (ZIBs) requiring attention include understanding the mechanisms of side reactions and developing cost-effective, scalable manufacturing processes with readily available electrolytes materials. By effectively mitigating side reactions, researchers can enhance ZIBs efficiency and lifespan, enabling them to compete with lithium-ion batteries (LIBs), particularly in grid energy storage applications.
Abstract
The paper discusses the challenges associated with the performance of zinc-ion batteries (ZIBs), such as side reactions that lead to reduced capacity and lifespan. The strategies for mitigating side reactions in ZIBs, including additives, electrolyte-electrode interface modification, and electrolyte composition optimization, are explored. Combinations of these approaches may be necessary to achieve the best performance for ZIBs. However, continued research is needed to improve the commercial viability of ZIBs. Areas of research requiring attention include the understanding of the mechanisms behind side reactions in ZIBs and the development of cost-effective and scalable manufacturing processes for ZIBs with available electrolyte. By developing effective strategies for mitigating side reactions, researchers can improve the efficiency and lifespan of ZIBs, making them more competitive with lithium-ion batteries in various applications, including grid energy storage.