Atomic insight into designed carbamate-based derivatives as acetylcholine esterase (AChE) inhibitors: a computational study by multiple molecular docking and molecular dynamics simulation

<p>Over 100 variants have been designed and studied, using multiple docking methods such as Autodock Vina, ArgusLab, Molegro Virtual Docker, and Hex-Cuda, to study the effect of alteration in the structure of carbamate-based acetylcholyne esterase (AChE) inhibitors. Sixteen selected systems were then subjected to 14 ns molecular dynamics (MD) simulations. Results from all the docking methods are in agreement. Variants that involved biphenyl substituents possess the most negative binding energies in the −37.64 to −39.31 kJ mol⁻¹ range due to their π–π interactions with AChE aromatic residues. The root mean square deviation values showed that all of these components achieved equilibration after 6 ns. Gyration radius (<i>R</i>_g) and solvent accessibility surface area were calculated to further investigate the AChE conformational changes in the presence of these components. MD simulation results suggested that these components might interact with AChE, possibly with no major changes in AChE secondary and tertiary structures.</p

Photoelectrochemical Water Splitting and H2 Generation Enhancement Using an Effective Surface Modification of W-Doped TiO2 Nanotubes (WT) with Co-Deposition of Transition Metal Ions

W-doped TiO2 nanotube arrays (WT) were fabricated by in situ electrochemical anodization of titanium substrate. The results of the influence of different photo-deposited transition ions (CrxFe1&minus;x, 0 &le; x &le; 1) on the surface of WT on photoelectrochemical (PEC) water splitting and H2 generation are presented. The crystallinities, structural, elemental, and absorption analysis were conducted by XRD, SEM, RAMAN, EDX, and UV&ndash;Vis absorption spectroscopy, which demonstrated anatase as the main crystalline phase of TiO2, and the existence of CrxFe1&minus;x (nano)particles/film deposited on the surface of WT. The SEM images revealed that the deposition rate and morphology are highly related to the ratio of Cr and Fe ions. Under visible light illumination, the entire photoelectrodes showed a very good response to light with stable photocurrent density. PEC measurements revealed that the mixture of transition ions with a certain ratio of ions (Cr0.8Fe0.2&ndash;T) led to enhanced photocurrent density more than that of other modifiers due to decreasing charge recombination as well as improving the charge transfer. Moreover, PEC water splitting was conducted in an alkaline solution and the Cr0.8Fe0.2&ndash;T photoelectrode generated 0.85 mL cm&minus;2 h&minus;1 H2, which is over two times that of pristine WT

Photoelectrochemical Water Splitting and H₂ Generation Enhancement Using an Effective Surface Modification of W-Doped TiO₂ Nanotubes (WT) with Co-Deposition of Transition Metal Ions

W-doped TiO2 nanotube arrays (WT) were fabricated by in situ electrochemical anodization of titanium substrate. The results of the influence of different photo-deposited transition ions (CrxFe1−x, 0 ≤ x ≤ 1) on the surface of WT on photoelectrochemical (PEC) water splitting and H2 generation are presented. The crystallinities, structural, elemental, and absorption analysis were conducted by XRD, SEM, RAMAN, EDX, and UV–Vis absorption spectroscopy, which demonstrated anatase as the main crystalline phase of TiO2, and the existence of CrxFe1−x (nano)particles/film deposited on the surface of WT. The SEM images revealed that the deposition rate and morphology are highly related to the ratio of Cr and Fe ions. Under visible light illumination, the entire photoelectrodes showed a very good response to light with stable photocurrent density. PEC measurements revealed that the mixture of transition ions with a certain ratio of ions (Cr0.8Fe0.2–T) led to enhanced photocurrent density more than that of other modifiers due to decreasing charge recombination as well as improving the charge transfer. Moreover, PEC water splitting was conducted in an alkaline solution and the Cr0.8Fe0.2–T photoelectrode generated 0.85 mL cm−2 h−1 H2, which is over two times that of pristine WT