Background: Schizophrenia is a heterogeneous psychiatric disorder that is poorly treated with current therapies. Schizophrenia affects approximately 24 million people or 1 in 300 people (0.32%) worldwide. This rate is approximately 1 in 222 people (0.45%) among adults. Hence, this research is focused on 5-hydroxytryptamine (5-HT 2C), which has a significant effect in the modulation of monoaminergic transmission, motor behavior, and endocrine secretion, that plays a significant role in the series of events that lead to Schizophrenia.

Methodology: Using a computational ligand-based method, the molecular chemical characteristics of 5-HT 2C inhibition were determined. Potential inhibitors such as Ephemeranthoquinone and Actinodaphnine were investigated from Arundina graminifolia (Orchidaceae) and Litsea polyantha (Lauraceae). In this study, DFT 6-31g(d,p) basis set, ADMET, and the Gaussian 16 software package were utilized to compute the physical, chemical, spectral, and thermodynamic properties of specific ligands. The interaction between ligands and proteins was examined with PyRx, Chimera 1.15. Molecular orbital studies were used to calculate the softness and binding characteristics whereas network pharmacology study examined the interaction of protein and ligands. Additionally, pharmacokinetics was assessed using renowned web tools such as admetSAR, ProTox-3.0 for predicting toxicity. Moreover, 100 nanoseconds molecular dynamics simulation analysis using Desmond to ensure the stability of these two compounds.

Results: Based on computational research, drug binding site evaluation, docking score, optimization, and molecular dynamic simulation results Ephemeranthoquinone and Actinodaphnine are the most selective 5-HT 2C inhibitors.

Conclusion: These compounds are required to be studied further to develop a useful 5-HT 2C inhibitor for the treatment of schizophrenia.

A green, multi-gram, and convenient method of iodination is presented. This method allows for in-situ formation and safe utilization of nitrogen triiodide for C–I bond formation on a series of pyrazole derivatives. Nitrogen triiodide is commonly known for visual demonstrations in chemistry-popularization experiments, and thus far, it has minimal application in synthetic or industrial chemistry. By increasing the amount of nitrogen triiodide in the reaction mixture, it is possible to achieve the selective formation of azo bond between pyrazole derivatives. In this manner prepared iodinated pyrazoles can be utilized as versatile building blocks in organic synthesis, especially in C–C and N–C coupling reactions. Furthermore, numerous iodinated organic molecules are bioactive. Pyrazoles bonded by azo bonds can be utilized in photodynamic therapy and photo-switching as they have a relatively high half-life of isomerization between E/Z isomers (up to 1000 days) and usually the two isomers have different bioactivity. Overall, eight new structures were prepared, isolated, and described by NMR experiments and other spectral methods. The described method displays the potential to be utilized as a rapid and non-expensive iodination procedure for a broader series of organic molecules and it could be considered a viable alternative to other commonly used iodination reactions such as the use of molecular iodine or potassium iodide with oxidation regents, pure N-iodosuccinimide or activated with a Lewis acid, or N-iodosaccharin.

In the search for new bioactive molecules, a series of new molecules from the phosphonate family were synthesized via the Kabachnik-Fields reaction (phosphonate ester) and the Irani-Moedritzer reaction (phosphonic acids). Their structures were characterized by various spectroscopic methods, including IR and UV-vis. The synthesized compounds were screened for in vitro antimicrobial activity against Gram-positive (Bacillus subtilis and Staphylococcus aureus) and Gram-negative (Escherichia coli and Pseudomonas aeruginosa) bacteria using the well method. The results also showed that all the products synthesized exhibited good activity with a zone of inhibition; D>8, except one product against S. aureus bacteria.
The three products were tested for their antifungal effects against three pathogenic fungal strains, namely Candida albicans, Aspergillus niger and Penicillium notatum. The results show that the zones of maximum inhibition were observed against P. notatum (35.5mm). So the biological tests showed that all the compounds studied exhibited high antibacterial and antifungal activities.
The aim of the present work is therefore to synthesize aminophosphonate derivatives using microwaves. Microwaves open up new opportunities for synthetic chemists in the form of new reactions that are difficult to use with conventional heating. Interest in microwave-assisted organic synthesis (SOAM) has been growing in recent years. The short reaction times provided by microwave synthesis make it ideal for rapid reaction screening and optimization of reaction conditions.

Bioelectrochemical systems are systems that can use different types of microorganisms, either to purify water and obtain electrical energy through a process of oxidation of organic matter in microbial fuel cells (MFC) or to produce value-added by-products in microbial electrosynthesis cells (MES) such as methane, biohydrogen, bioalcohols and bioplastics. However, within the components of these systems, the proton exchange membranes normally used in these systems are extremely expensive and present certain problems such as fouling or also leakage of gases such as oxygen through the anode and cathode compartments. It is known that chitosan is a derivative of crustacean waste that can be used to form certain membrane coatings to provide improvements to the physicochemical and biological properties of the membrane such as antimicrobial properties.
In the present investigation, modifications were made to commercial ultrafiltration membranes by coating them with chitosan derivatives (Schiff bases) and erbium- and aluminum-doped ZnO photocatalysts, evaluating their antimicrobial, antifouling and biofouling properties, as well as proton and salt exchange capacity by impedance spectroscopy, chemical stability and water holding capacity. The results showed comparable results with commercial Nafion membranes. These results suggest that separators with chitosan-derived biopolymers could be similar candidates to Nafion membranes in bioelectrochemical systems.

Chromene derivatives have a wide range of biological activities: antimicrobial, antibacterial, antitumor. In this work, three-component and stepwise reactions of malononitrile and salicylic aldehydes with N,N-nucleophiles such as hydrazine hydrate, nitrobenzhydrazides and o-phenylenediamine under various conditions were investigated. New potentially biologically active chromeno[4,3-c]pyrazoles and chromeno[4,3-e][1,4]diazepines were isolated. The three-component reactions of equimolar amounts of unsubstituted hydrazine hydrate, malononitrile and salicylic aldehydes with stirring at room temperature in ethanol in the presence of triethylamine led to the formation of new dihydrochromeno[4,3-c]pyrazole-3,4-diamines 1-2. The same result was obtained by carrying out the stepwise reaction through the intermediate 2-imino-2H-chromeno-3-carbonitrile A, and its subsequent reaction with hydrazine hydrate. The reaction of malononitrile and salicylic aldehyde with less active binucleophilic reagents such as 2- and 3-nitrobenzhydrazides and isoniazid when boiled in ethanol, isopropyl alcohol or dioxane led to the formation of Schiff bases B. The reaction of malononitrile, salicylic aldehyde and 3-nitrobenzhydrazide using THF as a solvent with slight heating led to the formation of the target new (tetrahydrochromeno[4,3-c]pyrazolyl)(3-nitrophenyl)methanone 3. O-phenylenediamine, as another type of N,N-binucleophile reacts with salicylic aldehyde and malononitrile in ethanol to form the new dihydrobenzo[b]chromeno[4,3-e][1,4]diazepine 4. The corresponding stepwise reaction with 2-imino-2H-chromeno-3-carbonitrile A similarly gave the target product. This study demonstrates the applicability of a three-component reaction approach and an affordable, efficient, and ecologically friendly «green chemistry» strategy for the synthesis of chromene derivatives. The structure of the products has been confirmed by IR and NMR spectroscopy.

ATP-Binding Cassette (ABC) proteins are large transmembrane efflux transporters that hydrolyze ATP to export substrates against the concentration gradient. They belong to a protein super-family composed of 7 different sub-families (A-G) that play essential roles in drug transport, metabolism and pharmacokinetics. Due to their efflux capabilities, they are crucial in protecting cells from xenobiotics, harmful compounds and metabolites.

Aside from those involved in multidrug resistance (MDR) in cancer, ABC proteins can also lead to other forms of illness through point mutations that can cause protein misfolding and misbehavior. The Cystic fibrosis transmembrane conductance regulator (CFTR/ABCC7) is a member of this transporter family, being directly responsible for causing cystic fibrosis (CF), the most common life-shortening rare disease.

According to the European Cystic Fibrosis Society Patient Registry, there were 54,546 registered people with CF across 39 European countries in 2022. The F508del mutation in the CFTR protein occurs in 85% of CF patients and leads to protein misfolding, negatively impacting protein activity and causing an ion gating defect. Despite emerging therapeutic options, patients quality of life is still limited and the therapies are not effective in all mutations.

Small molecules capable of correcting this condition are greatly sought after. Furthermore, the CFTR R domain, is still challenging to model due to its large size, unstructured nature and high conformation mobility. Herewith, we report on a refined and functional model of CFTR using in silico methods, aiming at further understanding anion permeation and the impact of different mutations on the gating mechanism.

In this study, magnetic binary/ternary Zn_XCo_1-xFe₂O₄ (x = 0, 0.5, 1) nanoparticles were synthesized using a straightforward one-step microwave technique. To produce the Zn_XCo_1-xFe₂O₄ nanoparticles, Iron (III) nitrate nonahydrate, Zinc nitrate hexahydrate, and Cobalt nitrate hexahydrate were used as metal sources, with urea as the fuel and ammonium nitrate as the oxidizer. These materials were combined in an alumina crucible covered by a CuO jacket to absorb microwave energy and facilitate calcination. The thermal treatment involved placing the alumina crucible in a domestic microwave oven at 450 W for 30 minutes. The key strength of this experimental strategy includes its simplicity, cost-effectiveness, and rapidity, aligning with green chemistry principles. The synthesized nanoparticles were characterized using X-ray Diffraction (XRD), Fourier Transform Infrared spectroscopy (FT-IR), Vibrating Sample Magnetometer (VSM), and Brunauer-Emmett-Teller (BET) analysis. XRD analysis confirmed the presence of pure ferrite nanocrystalline phase. Scanning Electron Microscopy (SEM) equipped with Energy Dispersive X-ray Spectroscopy (EDS) was explored to study the surface morphology and analyze the elemental composition. The SEM analysis revealed that the synthesized magnetic nanoparticles have particle sizes ranging from 30 to 50 nm. Furthermore, the potential of these magnetic nanoparticles as photocatalysts for degrading organic pollutants such as methylene orange, in aqueous solutions was explored.

Remarkable advances have been made in the field of chemotherapy through the introduction of new molecules such as thalidomide, lenalidomide, and bortezomib. Despite this, cancer remains an incurable disease. The effectiveness of chemotherapy still needs improvement by reducing the toxicity and side effects of treatments. Furthermore, the intrinsic or acquired resistance of many tumors to chemotherapy is also a major obstacle to the efficacy of anticancer treatments. Several mechanisms of cellular resistance to different active substances have been identified (Moscow and Cowan 1988). Considering this, the search for new effective chemotherapy agents capable of treating various types of cancer is still indispensable

The present invention relates to a new class of small anti-cancer molecules derived from ethacrynic acid (symbolized by AE). The invention relates to the in vitro and in vivo anti-cancer activities and to the methods for producing the new AE family. New AE analogues were synthesized and then the in vitro cytotoxic activities thereof were evaluated on the P815 tumour cell line using the MTT test. The AE derivative which exhibited the best in vitro cytotoxicity was then tested in vivo using the DBA2/P815 (H₂d) mouse model. At 30 mg/kg, the effective dose, the animals showed general tolerance with a percentage survival of around 80%, and no significant weight loss was observed.

This study investigated the role of silver nanoparticles (AgNP) in the inhibition of fecal coliforms by 3D-printed modified chitosan filtration membranes. The composite membranes demonstrated steady improvement in antibacterial activity against the bacteria. The amount of silver ions (Ag+) added to chitosan/AgNP filtration membranes affect how well they kill microbes. An increase in the concentration of AgNP improved the chitosan matrix's antibacterial activity and effectively reduced fecal coliforms. However, only fecal microorganisms in contact with Ag+ experienced complete destruction or inhibition from the modified composite membranes. The membrane surface structural layer revealed that the CS/AgNP composite consisted of carbon (C), oxygen (O), silver (Ag), and small amounts of sulfur (S). When active fecal bacteria cells came into contact with the CS/AgNP membrane structure, it was able to break down their barrier properties. The positively charged sites of the modified chitosan matrix effectively interacted with negatively charged microbial cells and eventually reduced fecal activities by 99.9%. The measured Ag concentrations in the effluent decreased over a period of time, suggesting that an increase in the volume of effluent would bring about a reduction in the concentration of Ag ions. Therefore, optimizing the amount of Ag nanoparticles in the modified chitosan composite is necessary to achieve most favorable membrane separation performance for treating polluted surface water.

Nitrogenous compounds have significant biological activity and play a crucial role in the treatment of numerous diseases such as diabetes, Alzheimer’s, and cancer. Their ability to interact with various biological targets makes them valuable in drug development and therapeutic applications. Recent studies have highlighted their potential in developing more effective and targeted treatments.

The aim of this study is to synthesize and biologically evaluate new nitrogenous compound derivatives as potential anti-Alzheimer's and anti-cancer agents through advanced docking studies. This approach will involve assessing the compounds' interactions with specific biological targets implicated in Alzheimer's disease, such as Acetylcholinesterase, and cancer, such as Tubulin.

Furthermore, a comprehensive ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis will be conducted to evaluate the pharmacokinetic profiles of these compounds. By combining these evaluations, the study aims to identify promising drug candidates with significant therapeutic potential and provide insights into their feasibility for future clinical development.

A new derivative of nitrogenous compounds has been successfully synthesized through a simple reaction, resulting in an excellent yield. These molecules underwent theoretical simulation studies to verify their anti-Alzheimer and anti-cancer effects, such as Acetylcholinesterase, and cancer, such as Tubulin.

This study demonstrates that these molecules possess significant bioactive properties, making them potential candidates for medicinal applications.