“…The IC50 values of the remaining compounds are decrease to approach the value of vitamin C in the order of 8 > 10 . The order of the property depends on the radical stability formed in the derivatives 32 . Figure 7 (a) Typical absorption spectra of 100 µM of the DPPH radical alone and in presence of a 200 µM concentration of compounds 5–12 and vitamin C. (b) A diagram of the percentage of quenching of the DPPH radical against the concentration of the antioxidants 5–12 and vitamin C. …”
In this investigation, pressure microwave irradiation was used to clarify the activity of 1-(2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one (3) towards several active methylene derivatives utilized the pressurized microwave irradiation as green energy resource . Chalcone 3 was allowed to react with ethyl cyanoacetate, acetylacetone, and thioglycolic acid; respectively, at 70 °C with pressure under microwave reaction condition to afford the corresponding 2-hydroxyphenylcyanopyridone, 2-hydroxyphenyl acetylcyclohexanone, and thieno[2,3-c]chromen-4-one derivatives respectively. Moreover, the reaction of chalcone 3 with hydrogen peroxide with stirring affords the corresponding chromen-4-one derivative. All the synthesized compounds were confirmed through spectral tools such as FT-IR, 1HNMR, 13CNMR, and mass spectrum. Furthermore, the synthesized heterocycles were exhibited excellent antioxidant activity and comparable with vitamin C, where the presence of the OH group increases the scavenger radical inhibition. Furthermore, the biological activity of compound 12 was demonstrated through molecular docking stimulation using two proteins, PDBID: 1DH2 and PDBID: 3RP8, which showed that compound 12 possesses greater binding energy and a shorter bond length comparable with ascorbic acid. Also, the compounds were optimized through DFT/B3LYP/6-31G (d,p) basis set and identification of their physical descriptors, whereas the compound 12 was confirmed through X-Ray single structure with Hirsh field analysis of the compound to know the hydrogen electrostatic bond interaction, and correlated with the optimized structure by comparing their bond length, bond angle, FT-IR, and NMR, which gave excellent correlation.
“…The IC50 values of the remaining compounds are decrease to approach the value of vitamin C in the order of 8 > 10 . The order of the property depends on the radical stability formed in the derivatives 32 . Figure 7 (a) Typical absorption spectra of 100 µM of the DPPH radical alone and in presence of a 200 µM concentration of compounds 5–12 and vitamin C. (b) A diagram of the percentage of quenching of the DPPH radical against the concentration of the antioxidants 5–12 and vitamin C. …”
In this investigation, pressure microwave irradiation was used to clarify the activity of 1-(2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one (3) towards several active methylene derivatives utilized the pressurized microwave irradiation as green energy resource . Chalcone 3 was allowed to react with ethyl cyanoacetate, acetylacetone, and thioglycolic acid; respectively, at 70 °C with pressure under microwave reaction condition to afford the corresponding 2-hydroxyphenylcyanopyridone, 2-hydroxyphenyl acetylcyclohexanone, and thieno[2,3-c]chromen-4-one derivatives respectively. Moreover, the reaction of chalcone 3 with hydrogen peroxide with stirring affords the corresponding chromen-4-one derivative. All the synthesized compounds were confirmed through spectral tools such as FT-IR, 1HNMR, 13CNMR, and mass spectrum. Furthermore, the synthesized heterocycles were exhibited excellent antioxidant activity and comparable with vitamin C, where the presence of the OH group increases the scavenger radical inhibition. Furthermore, the biological activity of compound 12 was demonstrated through molecular docking stimulation using two proteins, PDBID: 1DH2 and PDBID: 3RP8, which showed that compound 12 possesses greater binding energy and a shorter bond length comparable with ascorbic acid. Also, the compounds were optimized through DFT/B3LYP/6-31G (d,p) basis set and identification of their physical descriptors, whereas the compound 12 was confirmed through X-Ray single structure with Hirsh field analysis of the compound to know the hydrogen electrostatic bond interaction, and correlated with the optimized structure by comparing their bond length, bond angle, FT-IR, and NMR, which gave excellent correlation.
“…Note that we did not include the minor contribution from the other orbitals in our calculations. The values of NECs of the Cr, Fe, Cu, and Zn ions in the complexes are 4s 0.22 3d 5.08 , 4s 0.26 3d 7.06 , 4s 0.38 3d 9.84 , and 4s 0.29 3d 9.98 , respectively, while those of the free metal ions are 4s3d 3 for Cr +3 , 4s3d 5 for Fe +3 , 4s3d 9 for Cu +2 , and 4s3d 10 for Zn +2 . As a result, during complexation, the ligand donates electron density to a d orbital (a high donation) and also s orbital (a low donation); consequently, the normal charges on the metal ions decrease to alternative values, such as +1.4331e, +1.4338e on the two Cr ions, and +1.2951e and +1.2893e on the two Fe ions, instead of the expected +3.0e.…”
Section: Cr-complexmentioning
confidence: 97%
“…[3][4][5][6] Thiazoles, with N-and S-atoms in 1 and 3 positions, are important heterocyclic compounds due to their biological properties especially after the coordination of S-and N-chelating ligands to various metal ions. [7][8][9][10][11][12] They are used as biological building blocks and in medicinal chemistry for anti-tumor, anti-microbial, and antioxidant purposes 9,13,14 due to their interaction with metal ions. 9,15,16 Metal-drug adducts with therapeutic efficacy are crucial in chemistry and biology.…”
Novel metal complexes were synthesized by mixing N1,N3‐bis(4‐phenylthiazol‐2‐yl)malonamide with Cr (III), Fe (III), Cu (II), and Zn (II) nitrates in a 1:2 (L: metal) ratio. Through the use of several analytical and spectral methods, the structures of all compounds were determined. It was determined that the novel ligand functions through O2N2 sites as a neutral tetradentate. The thermal stability and the thermodynamic parameters were evaluated using thermal gravimetric analysis and the Coats‐Redfern equations. Powder X‐ray diffraction investigation revealed the type of unit cell and the degree of crystallinity. The complexes were further tested for their antibacterial efficacy, with molecular simulation using several proteins demonstrating the strongest action against a range of pathogens. Optimization for all compounds were made through the basis set DFT/B3LYP/LANL2DZ to find the theoretical stability, FMO orbitals, energy gaps, molecular electrostatic potentials (MEPs), and evaluate physical parameter. Here, the electrochemical properties of the metal complexes were investigated using cyclic voltammetry and electrochemical impedance spectroscopy methods. Additionally, [Cr2(L)(NO3)4(H2O)4](NO3)2 complex has been authorized that has high electrocatalytic characteristics, making it attractive for use in supercapacitor applications.
“…Various heterocycles are known for their antibacterial, antiviral, and antifungal properties. [32][33][34][35] The synthesis of heterocycles plays an important role within the pharmaceutical industry, as many potent drugs contain a heterocyclic moiety. Heterocycles are one of the most versatile building blocks for designing and identifying basic drug molecules.…”
Section: Introductionmentioning
confidence: 99%
“…These heterocycles are unique organic structures that contain at least one heteroatom other than carbon, giving these compounds special biological and chemical activities. Various heterocycles are known for their antibacterial, antiviral, and antifungal properties [32–35] …”
This study involves the synthesis of pyrano]2,3‐d[pyrimidine derivatives using the multi‐component reactions (MCRs) under ultrasonic, and nanocatalysis conditions. The reaction efficiency was increased and the reaction time was reduced by using a prepared catalyst accomplished with sonication synergetic effect. Furthermore, the increase in product yield can be due to the synergistic property between metals on the surface of the catalyst. This catalyst was found to be recoverable and highly stable under ultrasonic conditions. The use of trimetallic multi‐walled carbon nanotubes (MWCNTs) proved to be highly effective in synthesis of the pyrano[2,3‐d]pyrimidine derivatives. This is due to their active site, economical catalyst loading, easy workup, reusability, and green reaction conditions. Also, the synthesized products were achieved in excellent yields and short reaction times. Different methods were utilized to characterize the nanocatalyst such as; Fourier‐transform infrared spectroscopy (FT‐IR), X‐ray powder diffraction (XRD), field emission scanning electron microscope (FE‐SEM), energy‐dispersive X‐ray spectroscopy (EDS), thermogravimetric analysis (TGA), and the hot filtration method. The synthesized organic compounds were identified through analyses using the melting point, FT‐IR method, and hydrogen‐1 nuclear magnetic resonance (1H NMR).
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