Methyl α-D-mannopyranoside (MAM) is a naturally occurring carbohydrate derivative that has gained attention in drug discovery due to its potential therapeutic applications, particularly as an antifungal agent. In this study, we employed a computational approach to investigate the interactions between MAM and two Candida albicans antifungal proteins, 1IYL and 1AI9, through molecular docking simulations. Furthermore, we performed a PASS (Prediction of Activity Spectra for Substances) analysis to predict MAM potential biological activities, explored the pharmacokinetic properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles, and optimized the MAM using the density functional theory (DFT) method. The molecular docking results revealed favorable binding interactions between MAM and the active sites of the 1IYL and 1AI9 proteins, suggesting potential antifungal activity. Additionally, the ADMET profiles indicated low toxicity and suitable drug-like properties, such as moderate metabolic stability and minimal risk of adverse effects. Furthermore, DFT optimization was performed to investigate the molecular geometry and electronic properties of MAM. The optimization results provided valuable information on the stability and reactivity of MAM, enabling a better understanding of its chemical behavior and potential modifications for enhanced activity. Finally, PASS prediction was employed to evaluate MAM's potential biological activities beyond its antifungal properties. The analysis revealed several potential activities, including antibacterial, antiviral, and immunomodulatory effects, expanding the scope for future research and therapeutic applications. In conclusion, this computational study sheds light on the molecular interactions, pharmacokinetic properties, ADMET profiles, DFT optimization, and PASSES predictions of MAM. These findings highlight the potential of MAM as a promising antifungal agent with favorable pharmacological properties.

The nitrovinyl moiety is surely one of the most reactive fragments in organic chemistry, continuously employed to explore original pathways and reach new targets. One of the most important classes of chemicals containing this fragment are nitro-functionalised analogues of 1,3-butadiene. In this paper a comprehensive review study of these compounds is performed. The manuscript includes an analysis of physicochemical properties, spectral characteristic, synthesis, biological activity, and possible transformations of nitro substituted analogues of 1,3-butadiene. The analysis was divided into several parts, depending on the number of nitro groups included in the structure of a 1,3-butadiene analogue. In addition, the work includes information about hazards and safety principles when working with nitro compounds. Based on the analysis of the literature, it can be concluded that nitro-functionalised analogues of 1,3-butadiene exhibit diversified profile of properties, and an outstanding potential as valuable reagents in organic synthesis useful to obtain heterocycles that can be applied in medicine.

The global water crisis requires effective wastewater treatment methods where conventional approaches often face challenges related to cost, recyclability, efficiency, and overall effectiveness. In this regard, the significantly small size, large surface area, and enhanced photocatalytic properties of recently developed nanoparticles have opened new avenues for wastewater treatment. This comprehensive review focuses on recent advancements in the synthesis methods for different types of nanoparticles and nanocomposites based on metals, carbon, polymers, waste materials, and zeolites which have highly sustainable and innovative results in wastewater treatment. The introduction of silver and gold nanoparticles has enhanced photocatalytic and biological activities. Similarly, zeolite and seaweed composites have exhibited efficient dye degradation capabilities. Eco-friendly carbon soot nanoparticles have shown promising biological activities, while nitrogen-doped carbon quantum dots have exhibited long-term stability for various applications. Additionally, waste material-based calcium oxide nanoparticles and carbon quantum dot-carbon nanotube nanocomposites have also shown enhanced dye degradation activities.

Metal-organic frameworks (MOFs) are a relatively new class of materials of unique porous structures and exceptional properties. Currently, more than 110,000 types of MOFs have been reported among the countless possibilities. In this study, we have synthesised a novel MOF using zirconium chloride as the metal source and 4,4'-dicarboxy-2,2'-biquinoline (bicinchoninic acid disodium salt) as the linker, which reacted in N,N-Dimethylformamide (DMF) solvent. Three preparation methods were employed to prepare five types of the MOF, and they were compared to optimize the synthesis conditions. The resulting MOFs, named Zr-BADS, were characterised using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), microscopy, and X-ray diffraction (XRD). By incorporating methanol into the preparation solvent, the surface area was increased to 396 m2/g. Additionally, the prepared MOFs exhibited amorphous shapes, with variations in size depending on the synthesis method. This research demonstrates the significance of the preparation method in controlling resulting particles’ properties.

The inhibiting effect of chloroquine compounds (ChCs) on the SARS-CoV-2 virus represents a highly debated form of study owing to the emerging proposals of mechanistic implications for exploring the mode of action of ChCs on the virus. Keeping in view the emerging significance of chloroquine derivatives, the present study was performed to screen one hundred and ninety known chloroquine derivatives for their interaction with several SARS-CoV-2 target proteins by molecular docking and molecular dynamics simulations to obtain an in-depth understanding of the potential hits of these compounds against SARS-CoV-2. A total of 190 molecules from the chloroquine family were screened for the identification of potential new inhibitors of the three therapeutic target proteins of SARS-CoV-2, namely Mpro (master protease), PLpro (papain-like protease) and SGp-RBD (spike glycoprotein receptor binding domain). The ChCs bound to SARS-COV-2 Mpro, PLpro, and SGp-RBD were generated by molecular docking and molecular dynamics simulations. Herein, a comparative analysis of chloroquine family products and a well-known drug against SARS-CoV-2, called Remdesivir, has also been presented. This investigation is intended to study the mechanism of interaction between ChCs and the SARS-CoV-2 virus and explore the unprecedented areas associated with the inhibitory activity of ChCs against this virus.

The efficiency of different sorbents (bulk soil, sand, silt, clay and humic acid-HA) for chlorantraniliprole (CAP), dinotefuran (DNF), bispyribac-sodium (BPS), and metribuzin (MBZ) adsorption was described and compared. The adsorption of CAP, DNF, BPS and MBZ were significantly greater on clay and HA fractions than the bulk soils. Also, the tested pesticides sorption was greater on HA fraction compared to clay fraction except in the case of BPS. The mass unit of bulk soil adsorbed of CAP, DNF, BPS and MBZ approximately 15, 20, 10 and 5 % of the same of HA and 40, 60, 95 and 35 % of that of clay fraction, respectively. The actual amounts adsorbed on bulk soil ranged from (88.63 to 93.93 %) of the calculated amounts adsorbed on all soil components indicating high efficiency of the tested soils to adsorb tested pesticides. All adsorption data fitted well to the linear Freundlich equation. The adsorption of tested pesticides in soil and their different constituents is S-type according to 1/n (except some cases).

In the present investigation, a library of 1,8-dioxo-octahydroxanthene derivatives have been synthesised by the cyclo-condensation reaction of aryl aldehyde with two moles of dimedone under solvent free condition in the presence of Novel Pumice supported perchloric acid (Pumice@HClO4) as a less expensive, recyclable, thermodynamically stable and non-toxic catalyst. The significant advantages of this novel protocol are experimental simplicity, easy work-up procedure, good to excellent yields of product and more sustainable as the efficiency of the readily available catalytic material.

New hybrids containing acridine and α-amino phosphonate scaffolds 6a-h were synthesized by three one-pot reactions via Kabachnik–Fields reaction of 9-aminoacridine derivatives 3a-d, aldehydes 4a,b and triphenyl phosphite 5 in equimolar ratio under stirring at room temperature. The installation of the afforded hybrids was affirmed by different spectroscopic methods as IR, 1HNMR, 13CNMR, 31P NMR, MS and elemental analysis. The antibacterial activities of hybrids 6a-h were screened against both Gram-positive and Gram-negative bacteria of four pathogenic strains, comparable to ampicillin and chloramphenicol drugs. Most hybrids showed higher activity compared to the reference drugs. Notably, the antibacterial performance of 6c was more substantial than other analogues with best minimum inhibitory concentration (MIC) and highest zone of inhibition (ZOI) of 31, 34, 35, 38 mm, against Serratia marcescens, Streptococcus mutans, MRSA and Klebsiella pneumoniae clinical isolates respectively. In addition, Transmission Electron Microscopes (TEM) was carried out to study the mode of action of 6c with MRSA, the results confirmed that the titled hybrid caused the disruption of bacterial cell wall. Moreover, the time-dependent kill study revealed that the investigated compounds were time and dose-effective bactericidal agents and could be used as potential leads for further development and optimization of novel antibacterial agents.

The present paper proposed the tri-potassium phosphate catalyzed synthesis of some novel series of Schiff bases (3a to 3l) derived from 2-aminopyridine using microwave technique. All synthesized Schiff bases were confirmed by different spectroscopic methods. Further all synthesized imines have been evaluated to screen for antimicrobial, antioxidant and anti-inflammatory activity. The compound 3c displays potent anti-inflammatory activity with 42.307%±1.322 inhibition of inflammation. The antioxidant activity data revealed that all synthesized Schiff bases exhibit potency to scavenge DPPH and nitric oxide radicals. Antimicrobial properties of these compounds showed moderate to excellent growth of inhibitory activity against various tested pathogens. Our observations and examination for pharmacological study towards the presence of active pharmacological functional groups present in the main structural nucleus of synthesized imines. Therefore, present study may lead to the development of a new class of anti-inflammatory and antioxidant drugs with structural modification.

A series of new pyrrole-coupled carboxamide derivatives had been synthesized and amply characterized by various techniques, viz FTIR, 1H-NMR, 13C-NMR, and LCMS. All these compounds had undergone evaluation for their PASS, BBB, pharmacophore model, ADME, and bioactive score. The antibacterial properties of all the derivatives were examined and compound 5i demonstrated strong antibacterial activity against MRSA. A membrane damage investigation supported by SEM pictures, cellular content leakage, potassium efflux, and bacterial respiration suppression showed that compound 5i had anti-MRSA properties. A good binding score of -9.11 was found for compound 5i against the MRSA protein 6FTB in an in silico molecular docking analysis, compared to a score of -10.25 for streptomycin. Based on these findings, compound 5i can be further studied in order to develop it as a drug to treat MRSA infections.