Extensive research work has been published on Tetrahydro and Dihydropyrimidine derivatives. Pyrimidine-5-Carbonitrile and its analogs have demonstrated a large number of activities. Some 6-Halogenosubstituted pyrimidine analogs have also been reported to be biologically active to a certain extent, but the literature survey reveals not much report on 6-alkylated pyrimidine derivatives. Targeting enhancement in biologically useful properties of a lead molecule through the association of it with active pharmacophoric groups or molecules is a conventional method in pharmaceutical research. With an aim to explore a better useful Dihydropyrimidine derivative, a newer 4-Alkylated-1,6-dihydropyrimidine analog (1) has been prepared. The lead molecule (1) has further been converted to amine derivative (2), hydrazino derivative (3) tri substituted s-triazinyl derivative (4), sulphonamide (5), Schiff’s base (6), a thiazolidinones (7), and 2-Azetidinones (8) respectively using various methods. Compounds 2, 4, 5, and 7 showed 50% and 8 showed 100% bacterial inhibition at 32μg/mL in single-point bacterial inhibition against various bacterial strains.

The behavior of bispyribac-sodium and metribuzin herbicides was investigated into alluvial soil. Effect of pH, temperature, and particle size of soil on the sorption process was studied. Sorption isotherms by bulk soil and its sand, silt, clay and humic acid (HA) fractions were quantified using the batch equilibration technique. The results showed that sorption of herbicides tested was significantly affected by temperature and was a spontaneous interfacial process into soil. Freundlich equation accurately predicted the sorption behavior of two herbicides. Thermodynamic parameters summarized that the negative values of the standard free energy changes (ΔG˚) were obtained therefore, the adsorption of tested pesticides in soil was spontaneous and small negative values indicate the sorption is physical in nature involving weak forces of attraction. The negative ΔH˚ value, indicating metribuzin and bispyribac-sodium interactions are exothermic processes and products are energetically stable with a high binding of compound to soil sites. There was an increase in the entropy of tested pesticides-soil systems as shown by positive values of ΔS˚. The highest adsorption in soil was at pH 5 for bispyribac-sodium and at pH 7 for metribuzin. The sorption of metribuzin and bispyribac-sodium were significantly greater on HA fraction followed by clay fraction than the bulk soil. The KF and Kd values increase with decreasing particle size particularly in the case of adsorption of metribuzin.

The main impediment to practical application is the toxicity of lead ions in halide perovskite absorbing materials. Computing tools based on density functional theory (DFT) were used to predict the intrinsic properties of potential for double perovskites to be effective and suitable for optoelectronic applications, replacing the conventional lead halide perovskites with environmentally friendly elements. The Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional was used to screen homovalent alternatives for B and X-site ions in vacancy-ordered double perovskite Cs₂BX₆ (B=Pt, Ni, X= Cl, Br) for solar cell applications. Using the GGA with PBE functional, the band gap was calculated to be 1.411 eV, 0.482 eV, and 0.378 eV for the Cs₂PtBr₆, Cs₂NiCl₆, and Cs₂NiBr₆, respectively. The experimental band gap value of mother crystal's (Cs₂PtBr₆) was at 1.42 eV. Next, the DOS, PDOS and optical properties were computed using GGA with PBE functional. Then, the local density approximation (LDA) with Ceperley and Alder with Perdew and Zunger (CA-PZ) was executed to compare the GGA with PBE for electronic band structure. In addition, the OTFG ultra soft, OTFG norm conserving, ultra soft and norm conserving methods of pseudopotential were used for both GGA with PBE and LDA with CA-PZ to make and ensure the right or accurate DFT functional for those crystals. At last, the optical properties and their toxicity have been evaluated for their rational design of potential double perovskite materials with improved optoelectronic properties.

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.