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Molecular docking is one of the most widely used techniques for virtual screening (VS) of potential drug candidates. Despite its popularity, docking accuracy is often limited due to the trade-off between speed and precision required for screening large compound libraries. In the present work, we leverage graph convolutional networks (GCNs), a state-of-the-art deep neural network architecture, to enhance docking capacity for prioritizing active compounds from a library of ∼200,000 compounds screened against Cruzain. We propose strategies to integrate both techniques into a single VS pipeline. By applying the GCN as a pre-docking filter, the compound library was enriched with active molecules, resulting in higher hit rates in subsequent docking screenings. Additionally, to further enhance the docking performance, the GCN-learned atomic embeddings were directly incorporated into the docking process through pharmacophoric restraints. Unlike common approaches that use deep learning (DL) scoring functions to rank pre-generated docking poses, the approaches we propose here have the advantage that only compounds that passed the DL filters need to be screened by the more computationally demanding docking method. This work might serve as a proof of concept for combining deep learning and classical docking in drug discovery.

Acetamiprid, a widely utilized pesticide, poses risks to human health due to the bioaccumulation of its residues. Detecting pesticide residues is crucial for effective pesticide management. To enhance the sensitivity and accuracy of pesticide detection, researchers have developed dual-mode sensors that allow for mutual validation of the two signals. In this paper, a dual-mode electrochemical sensor for detecting acetamiprid was constructed using H₂O₂ and methylene blue (MB) as probes. The electrochemical signal of MB was measured using square wave voltammetry (SWV) mode, followed by the detection of the reduction signal of H₂O₂ in amperometric i-t curve (i-t) mode. The two signals complemented each other, thereby reducing errors and enhancing measurement accuracy. Additionally, hollow porous Fe₂O₃ cubes were synthesized to catalyze the reduction of H₂O₂ to enhance mass transfer rates. The detection limit in SWV mode was 0.034 pM (S/N = 3), with a linear equation represented as ΔI = 5.39lgc-33.80 (R² = 0.99) within the concentration range of 0.1 pM to 0 .1µM. The detection limit in i-t mode was 0.38 nM (S/N = 3), with a linear equation expressed as ΔI = -7.26lgc-77.20 (R² = 0.99) within the concentration range of 0.1 nM to 0.1 µM. This dual-mode electrochemical sensor offers a promising approach for detecting pesticide residues.

A novel metal-organic frameworks (MOF) material, namely {Zn₃(bpybc)(imdc)₂·H₂O)}_n (1), (bpybc²⁻ = 1,1′-bis(4-carboxyphenyl)-4,4′ -bipyridinium cation, imdc³⁻ = 4,5-imidazole-dicarboxylic acid anion) has been successfully synthesized under solvothermal conditions. The synthesis utilized H₂bpybc·2Cl, 4,5-imidazole-dicarboxylic acid and Zn(NO₃)₂·6H₂O as the raw materials. Complex 1 not only exhibits reversible photochromic behavior but also features photocontrolled luminescence properties. Notably, complex 1 shows the sensing ability of Cr₂O₇²⁻. It has the capability to selectively detect ammonia vapor, undergoing a color change from orange to tan in response to ammonia vapors, thereby exhibiting certain sensing properties for ammonia vapor.

Nanotechnology involves the synthesis and application of nanoparticles across various fields, including medicine, agriculture, environmental remediation, and electronics. The green synthesis of nanoparticles using plant extracts is increasingly being explored to produce eco-friendly nanoparticles and mitigate potential adverse effects in biomedical applications. Titanium dioxide (TiO₂) has garnered attention due to its low cost, availability, chemical stability, and biocompatibility. This study used an eco-friendly and simple green synthesis approach to fabricate and characterize titanium dioxide nanoparticles (TiO₂ NPs) using Agave americana leaf extract. The UV–vis spectra revealed a strong peak at 385 nm. X-ray diffraction analysis confirmed the tetragonal crystalline structure of TiO₂ (rutile), with a particle size of 14.56 nm. Fourier transform infrared spectroscopy indicated characteristic stretching vibrations of TiO₂ at 471 cm⁻¹. TiO₂ NPs exhibited a significant cytotoxic effect against cancer cells while demonstrating lower toxicity to normal cells, highlighting their selective anticancer properties. Additionally, TiO₂ NPs demonstrated a strong photocatalytic activity of 93% under UV light exposure over 180 min. These findings strongly support the utilization of Agave americana leaves as a valuable source of antioxidants and highlight the efficacy of biosynthesized TiO₂ NPs in environmental and biological applications.

Hydrogen peroxide (H₂O₂), a prominent reactive oxygen species in organisms, plays a vital role in regulating fundamental biological activities and actively participates in cellular metabolism and stress response. Gaining insights into the quantifying H₂O₂ within living organisms has significant implications for human health research. The 2D transition metal nitride (Ti₂NT_x MXene) exhibits a thin crystal structure and enhanced electrical conductivity. A simple electrochemical sensing method for H₂O₂ is presented by employing palladium modification on Ti₂NT_x MXene. Characterization analysis confirmed the successful etching of the Ti₂AlN MAX phase into accordion-like morphology of Ti₂NT_x MXene by Li⁺ intercalation, and Pd NPs were uniformly dispersed onto the Ti₂NT_x MXene nanosheets. Electrochemical analysis revealed that optimal electrochemical detection performance for H₂O₂ was achieved when Ti₂NT_x MXene had an optimum Pd modification amount (2 wt%) at −0.4 V, exhibiting excellent stability at low concentrations. The detection limit was determined to be 0.72 µM, with a calculated sensitivity of 0.825 µA µM⁻¹ cm⁻². This study establishes the optimal amount of Pd modification and identifies Pd-Ti₂NT_x MXene as a promising candidate for electrochemical sensing applications targeting H₂O₂.

The in silico approach is a smart strategy to identify the potential of a compound to be biologically active against a target disease and to design a more efficient drug candidate. In this work, in silico molecular docking simulation of twenty two (22) newly designed 2-(2-(aryl)-4-oxo-4,5-dihydrothiazol-5-yl)acetohydrazides against DNA gyrase subunit B (Gyr B) is performed using AutoDock Vina. The majority of the designed molecules were found to have a binding affinity higher than the moxifloxacin standard drug. The top five scaffolds with the highest binding affinity (ranging from −6.5 to −7.0 kcal/mol) were chosen as the lead depending on the better orientation of the pose and H-bond interactions. The ADME and toxicity profiles of the selected scaffolds were assessed through SwissADME and Pro-Tox II, providing valuable insights into their potential safety and efficacy. The chosen compounds had excellent pharmacokinetic characteristics, including low toxicity, good oral bio-availability, and acceptable GI absorption. The results suggest that the title compounds possess significant potential as lead molecules for the development of novel therapeutics against multidrug-resistant tuberculosis, providing valuable insights for medicinal chemists and pharmaceutical professionals to design and synthesize novel drug candidates with improved efficacy.

Diabetes mellitus is a chronic condition characterized by impaired insulin production or utilization, leading to serious complications such as diabetic foot ulcers (DFUs). DFUs are chronic wounds with high levels of inflammatory cytokines, arterial occlusion, and persistent infection, often resulting in significant morbidity. Traditional treatment methods, including debridement, offloading, and infection control, have shown limited success, prompting the exploration of novel therapeutic strategies. Insulin, known for its role in glucose metabolism, also possesses wound-healing properties by promoting cell proliferation, protein synthesis, and modulating inflammation. However, systemic insulin administration is not ideal due to hypoglycemia risks and difficulties in achieving therapeutic concentrations at wound sites. This review focuses on advanced drug delivery systems for the topical application of insulin in wound dressings. Various delivery platforms, including hydrogels, nanoparticles, liposomes, and microemulsions have been developed to optimize insulin bioavailability, protect it from degradation, and ensure controlled release. These systems aim to enhance the management of diabetic wounds by addressing the multifactorial nature of wound healing complications in diabetic patients. The review provides a comprehensive overview of current advancements, evaluates the efficacy of these systems in preclinical and clinical studies, and discusses the challenges and future perspectives in this field. By highlighting the potential of these innovative approaches, this review underscores the promise of advanced topical insulin delivery systems in improving diabetic wound management and patient outcomes.

This is an erratum of the article “Synthesis and Characterization of Oxime Derivatives and their Some Transition Metal Complexes with Thiadiazole Groups: Biological Activities, and Molecular Docking Studies of the Ligands” and the DOI is https://doi.org/10.1002/slct.202400863.

Keywords: 1,3,4-Thiadiazole, Anticancer activity, Antioxidant activity, OximE, Transition metalcomplex

Correction to Molecular Docking Study

Molecular docking simulations were conducted using MOE-ACA-ANS (3 tokens) software to investigate the binding affinities of the synthesized ligands with target proteins relevant to the investigated cancer cell lines. The Protein Data Bank (PDB; https://www.rcsb.org/) was used to retrieve the crystal structures of the following proteins:

2qsq: Associated with colon cancer (HT29 cell line); 3hy7, 3p0v: associated with human breast adenocarcinoma cell lines (MDA-MB-231 and MCF7, respectively); 3qek: associated with lung cancer (A549 cell line); 5 h08: healthy mouse hippocampal neuronal cell line (HT22); and 2o5u: rat glial tumor (C6 cell line).

These proteins were chosen based on their known involvement in the respective cancer types or their relevance as control counterparts. The binding affinities were evaluated by calculating the binding energies for each ligand-protein complex.

Correction to Acknowledgements

We acknowledge that this study was financially supported by the Karabuk University Scientific Research Projects Coordinatorship (Project No.: KBUBAP-22-YL-121).

Molecular docking simulations were conducted using MOE-ACA-ANS (3 tokens) software to investigate the binding affinities of the synthesized ligands with target proteins relevant to the investigated cancer cell lines. We acknowledge the Chemical Computing Group for providing this software.

The potential therapeutic applications of herbal cannabidiol (CBD) extend to various health conditions such as multiple sclerosis, cancer, insomnia, and anxiety. However, the practical use of CBD for medicinal purposes is hindered by its high lipophilicity, bioavailability and dosing. To overcome this, CBD was encapsulated in the biodegradable and biocompatible polymer polycaprolactone (PCL) ensuring prolonged release. Ultrasonication and oil-in-water emulsion were employed to fabricate PCL nanoparticles (NPs), and at optimal conditions, different amounts of CBD were encapsulated within PCL NPs. Morphological and physicochemical characteristics of the nanoparticles were evaluated via FE-SEM, STEM, zeta sizer, HPLC, FT-IR and DSC analyses. The blank and CBD-loaded NPs exhibited mean particle diameters in between 207.5 nm and 227.7 nm with charges ranging −23.37 and −9.40 mV. The stabilities of the NPs were evaluated for 4-day period and NPs are found to be stable in terms of size and zeta potential. Release kinetics of CBD-loaded NPs were found to fit Zero-order kinetic model at pH 1.2 and Higuchi kinetic model at pH 7.4. The internalization of NPs into fibroblast cells was depicted using fluorescence microscopy. The effect of CBD and NPs-4 on the proliferation of the fibroblast and breast cancer cells were demonstrated. The results clearly indicate that the NP formulation reduced the toxic effects of CBD on both cell types. The findings suggest the potential application of innovative NPs as carriers for sustained release of CBD to be used in new formulations.

In this study, chitosan-silver (Chs-Ag) composites containing Ag in different concentrations (0.01–0.08 M) were prepared. The characterization and structure studies of the composites containing 0.01, 0.02, 0.04, and 0.08 M Ag were carried out, and then the dielectric properties of these composites were examined. The composites were characterized by Fourier transform infrared spectrophotometer (FTIR), scanning electron microscopy and energy dispersive spectroscopy (SEM-EDS), and thermogravimetric analysis (TGA). The dielectric and electrical properties of these composites were investigated depending on the frequency at room temperature, and these properties were determined using an impedance analyzer. Spectroscopy revealed that the dielectric constant (ε′), dielectric loss (ε′′), and real (Z′) and imaginary (Z″) components of impedance are found to decrease with increased frequency for both Chs and Chs-Ag (0.01M–0.08 M) composites. On the contrary, the AC conductivity (σ_ac) of samples increased with increasing frequency. ε′ and ε′′ values of Chs were lower than when the Ag was added. The AC conductivity was improved by the addition of silver particles. The results show that the dielectric and electrical properties of Chs-Ag samples were improved by using Ag as filler.