Development of new benzil-hydrazone derivatives as anticholinesterase inhibitors: synthesis, X-ray analysis, DFT study and in vitro/in silico evaluation.

Alzheimer's disease (AD) is a complex neurodegenerative disorder affecting the central nervous system. Current drugs for AD have limited effectiveness and often come with side effects. Consequently, there is a pressing need to develop new, safe, and more effective treatments for Alzheimer's disease. In this work, two novel benzil-hydrazone compounds, abbreviated 2-ClMHB and 2-ClBHB, were synthesized for the first time by refluxing the benzil with 2-Chloro phenyl hydrazine and they have been tested for their in vitro anti-cholinesterase activities and in silico acetyl and butyryl enzymes inhibition. The resulting products were characterized using UV-Vis and IR spectroscopy, while the single-crystal X-ray diffraction investigation was successful in establishing the structures of these compounds. DFT calculations have been successfully made to correlate the experimental data. According to biological studies, the synthesized hydrazones significantly inhibited both butyrylcholinesterase (2-ClMHB: 20.95 ± 1.29 µM and 2-ClBHB: 31.21 ± 1.50 µM) and acetylcholinesterase (2-ClMHB: 21.80 ± 1.10 µM and 2-ClBHB: 10.38 ± 1.27 µM). Moreover, molecular docking was also employed to locate the molecule with the optimum interaction and stability as well as to explain the experimental findings. The compound's dynamic nature, binding interaction, and protein-ligand stability were investigated using molecular dynamics (MD) simulations. Analyzing parameters such as RMSD and RMSF indicated that the compound remained stable throughout the 100 ns MD simulation. Finally, the drugs displayed high oral bioavailability, as per projected ADME and pharmacokinetic parameters.Communicated by Ramaswamy H. Sarma.

Towards online surface water quality monitoring technology: A review.

The exponential growth of human population and anthropogenic activities have led to the increase of global surface water contamination especially in river, lakes and ocean. Safe and clean surface water sources are crucial to human health and well-being, aquatic ecosystem, environment and economy. Thus, water monitoring is vital to ensure minimal and controllable contamination in the water sources. The conventional surface water monitoring method involves collecting samples on site and then testing them in the laboratory, which is time-consuming and not able to provide real-time water quality data. In addition, it involves many manpower and resources, costly and lack of integration. These make surface water quality monitoring more challenging. The incorporation of Internet of Things (IoT) and smart technology has contributed to the improvement of monitoring system. There are different approaches in the development and implementation of online surface water quality monitoring system to provide real-time data collection with lower operating cost. This paper reviews the sensors and system developed for the online surface water quality monitoring system in the previous studies. The calibration and validation of the sensors, and challenges in the design and development of online surface water quality monitoring system are also discussed.

New bis hydrazone: Synthesis, X-ray crystal structure, DFT computations, conformational study and in silico study of the inhibition activity of SARS-CoV-2.

The aim of this work was to synthesize new bis hydrazone derived from benzil in good yield, namely: (1Z,2Z)-1,2-bis (3-Chlorophenyl Hydrazino) Benzil, encoded by 3-Cl BHB. The benzil (or 1,2-diphenyl ethanedione) reacts with 3-Cl phenyl hydrazine by reflux method using ethanol as solvent to obtain the target compound. The obtained product is depicted by UV-Vis, IR spectroscopy and XRD-crystals analysis. All various contacts intra and intermolecular found in 3-Cl BHB were determined by the X-ray diffraction technique performed on single crystals. On the other hand, the optimized geometric structure of 3-Cl BHB was computed by the DFT/B3LYP method with 6-31 G (d, p) level. So, the bond lengths and angles, frontier molecular orbitals (FMO), surface electrostatic potential of the molecule (MEP), global reactivity descriptors, Mulliken atomic charges, computed vibrational analysis and electronic absorption spectrum were determined to get a good understanding of the electronic properties and the active sites of 3-Cl BHB, then to compare them with experimental data. Additionally, a conformational study was carried out using the same method (DFT). The structure-activity relationships established through molecular docking studies showed that 3-Cl BHB structure strongly binds to the receptors Mpro (-8.90 Kcal/mol) and RdRp (-8.60 Kcal/mol) which confirm its inhibition activity against COVID-19.