In the current study, the compound 4,4-dimethoxychalcone (DMC) was structurally studied and analyzed by in silico approach against M^pro to investigate its inhibitory potential. The molecular structure of the compound was confirmed by the single crystal X-ray diffraction studies. The crystal structure packing is characterized by various hydrogen bonds, C-H…π and π…π stacking. Intermolecular interactions are quantified by Hirshfeld surface analysis and the electronic structure was optimized by DFT calculations; results are in agreement with the experimental studies. Further, DMC was virtually screened against SARS-CoV-2 main protease (PDB-ID: 6LU7) using molecular docking, and molecular dynamics (MD) simulations to identify its inhibitory potential. A significant binding affinity exists between DMC and M^pro with a -6.00 kcal/mol binding energy. A MD simulation of 30ns was carried out; the results predict DMC possessing strong binding affinity and hydrogen-bonding interactions within the active site during the simulation period. Therefore, based on the results of the current investigation, it can be inferred that a DMC molecule may be able to inhibit M^pro of COVID-19.

In this study, the adulteration of Moroccan Picholine extra virgin olive oil with Arbequina virgin olive oil was monitored using the Fourier transform mid-infrared (FT-MIR) spectroscopy technique and chemometrics methodologies. To discriminate between olive oil that has been adulterated and unadulterated, principal component analysis (PCA) was utilized for qualitative analysis. We created the best calibration models for quantitative analysis using principal component regression (PCR) and partial least-squares regression (PLS). The first three principal components account for 95% of the overall variability, according to PCA analysis. PCA allows for the classification of the dataset into two groups: adulterated and unadulterated Moroccan Picholine olive oil. The application of the PLS and PCR calibration models for the quantification of adulteration demonstrates high-performance capabilities, as indicated by high values of correlation coefficients R2 greater than 0.999 and 0.995 and lower values of root mean square error (RMSE) less than 0.767 and 2.16 using PLS and PCR, respectively. According to our results, FT-MIR spectroscopy combined with chemometrics approaches can be used successfully as a simple, quick, and non-destructive method for the quantification and discrimination of adulterated olive oil.

In this work, we have reported a synthesis of some novel pyrazol-pyrimidine derivatives (3a-f) obtained by the reaction of substituted pyrazole aldehydes and barbituric acid derivatives in presence of L-proline as a catalyst via Knoevengal condensation reaction. The structures of the synthesized compounds were characterized by spectral methods. From antibacterial activity, compounds 3d and 3f exhibited highest zone of inhibition as compared to standard drug gentamicin. Cytotoxicity results revealed that compound 3e exhibited a promising IC50 value against both the cell lines (A549 and MCF-7) as compared to the standard drug doxorubicin. Docking study discloses that, all the newly synthesized compounds displayed promising binding energies with the protein receptor EGFR kinase domain.

In our work we study the toxic effects of the prepared pyridine and pyradazine derivatives. Five compounds have been synthesized in pure state as reported procedures, and their toxicity as potential insecticidal agents against adult and nymphs of Aphis nerii were screened. The toxicity data in adults, exhibited that compound 6a is more toxic than other synthesized compounds, which LC50 was1.04 ppm while, in nymph compound 4a is more toxic than other synthesized compounds, which LC₅₀ was 0.02 ppm. The other screened compounds showed weak to strong toxicological activity. The structure-activity relationships (SAR) for these compounds were also discussed.

A new salicylaldehyde-based sensor N'-(5-bromo-2-hydroxybenzylidene)-4-methylbenzohydrazide (P4) was designed, and its sensing ability towards various metal ions was assessed using UV-visible spectroscopy. The structure of P4 was spectroscopically characterized by UV-Visible, Infrared, ¹H-NMR, ¹³C-NMR spectroscopy and mass spectrometry. UV-Visible absorption spectral study showed selective sensing ability of P4 for Cd²⁺ and Ni²⁺ ions in presence of diverse transition metal ions. The results revealed that the detection limit for Cd²⁺ and Ni²⁺ was 3.14 µM and 0.92 µM, respectively. Moreover, the compound P4 was fully implemented for detection of Cd²⁺ and Ni²⁺ in simulated samples.

The present includes the synthesis of pyrazoline derivatives using chalcones and phenyl hydrazine in the presence of ethanol. It also reveals that 2-pyrazoline complexes are physiologically active and may be used in a variety of therapeutic functions. FT-IR, ¹H-NMR, ¹³C-NMR, LC-MS, and elemental analyses were used to characterise newly synthesised phenyl-pyrazoline derivatives. The antimicrobial activity of the synthesised compounds was assessed using the agar well diffusion assay and the Minimum Inhibition Concentration (MIC). Compounds 4b, 4f, and 4h have exhibited remarkable antibiotic action against bacterial strains such as Staphylococcus aureus, Bacillus subtilis, Salmonella. Typhi, and Shigella sp. On the other hand, compound 4h had significant antifungal activity against Candida albicans and Aspergillus fusarium and was a highly promising agent when compared to standard nystatin.

Parabens are chemicals that are frequently used as preservatives in numerous cosmetic products. In recent years, the safety concern over these compounds has grown due to their endocrine-disrupting activity. In this research, a novel green magnetic molecularly imprinted polymer (GMMIP) was synthesised using propylparaben as a template and then applied as an adsorbent to selectively recognise and remove parabens from cosmetic samples. The green strategies were introduced by using Persicaria odorata or Kesum leaf extract as a reducing agent to synthesise green magnetic nanoparticles (MNP) as a magnetic core, and deep eutectic solvent (DES) has been designed as an environmentally friendly functional monomer that was used in the preparation of GMMIP. The GMMIP was characterised using Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FESEM), and Brunauer-Emmett-Teller (BET). The results of FESEM and BET indicated that the GMMIP exhibited an irregular spherical shape and mesoporous characteristics with a pore size of 17.74 nm. The adsorption pH, kinetics, isotherms, and thermodynamics parameters were performed to investigate the interactions that take place between GMMIP and propylparaben. The adsorption processes appeared to best fit the pseudo-second-order kinetic and Freundlich isotherm models at an optimum pH of 12. Findings from a thermodynamics study revealed the adsorption process was exothermic, spontaneous, and more favourable at 298 K. The optimised GMMIP was applied as an adsorbent to remove the parabens from cosmetic samples. When compared to methylparaben and ethylparaben, the GMMIP had the highest selectivity and effectively removed propylparaben, with recoveries ranging from 75.6% to 113.3%. It was found that the limits of detection (LOD) and quantification (LOQ) were between 0.03 and 0.05 mg/L and 0.11 and 0.16 mg/L, respectively. The synthesised GMMIP proved to be a convenient and effective adsorbent to remove parabens from cosmetic products.

The construction of a λ-shaped three side substituted alkoxy based molecular system (E1-E8) with azo-ester group was carried out and studied for liquid crystalline applications. The mesogenic behaviour and thermal stability of synthesized derivatives were checked and analyzed by POM, DSC and TGA analysis. These azo-ester based compounds show smectic C and nematic type mesomorphic properties. The observed texture patterns of the synthesized compounds are fan, broken fan, schlieren and threaded types. All derivatives shows broad temperature range of mesophase and further stabilized upto the room temperature. The structure-property relationship has been further studied to understand the effect of variable side-chain on liquid crystalline properties.

A field experiment was carried out to calculate the effect of thermal requirements and its relation to the yield and chemical content of sugar beet during two growing seasons in Upper Egypt. The temperature effects on sodium, potassium, and alpha - amino nitrogen contents. There was a high correlation between growing degree days (GDD) of three harvesting dates and three sugar beet varieties. The results indicated that increasing harvesting date increased roots and sugar yields.

Drug-resistant microorganisms are a serious problem, particularly when more strains become immune to different antimicrobials. Antibiotic resistance has now developed in several microbes. Therefore, it is crucial to build new medications that are still efficient. The amount of funding that is often available for such progress is lower than what is necessary. Kydia calycina is a Malvaceae flowering plant used in traditional Indian medicine to cure several diseases, including infections. The goal of this study was to determine whether K. Calycina has antifungal and antibacterial properties. Infections are caused by the profusion of microbes in the environment; thus, plant products and active chemicals are employed to assess the antimicrobial property of the extracts and the inhibition zone of each extract on a range of bacterial and fungal strains. The results showed that when it was applied to the species that were studied, there was a considerable decrease in the growth of bacteria. The plant was subjected to a phytochemical analysis, which was completed. This plant may be employed in the quest for bioactive natural substances that might be used as leads in the creation of pharmaceuticals. The antimicrobial mechanism of action was investigated by molecular docking, and it was determined that Hibiscoquinone B and Hibiscone C showed both antibacterial and antifungal activity.