Two new Fe (III) and Cr (III) complexes had been synthesized and structurally characterized. The new complexes were based on 2‐methyl‐benzimidazole (MB) and salicylic acid (H2L). Elemental analyses, Fourier transform infrared spectroscopy, UV‐–Vis, mass spectra, conductivity, magnetic, and thermal measurements were used to formulate the compounds structures. The results revealed octahedral geometry for both of Fe (III) and Cr (III) complexes. Structure elucidation of these complexes was also supported by density functional theory (DFT) along with optimized geometrical parameters. Natural bond orbital analysis and molecular electrostatic potential were also investigated. Electronic absorption spectra were theoretically performed using the time‐dependent TD‐DFT/B3LYP in gas phase and acetonitrtile as a solvent. Furthermore, the bio‐mimicking activity as antimicrobial and anti‐inflammatory activity of the understudy compounds was in vitro screened. The results showed that the Fe (III) and Cr (III) complexes exhibited higher pathogenic action than the free ligands. Molecular docking investigation against 3T88 (E. Coli) and 5IKT (Cyclooxygenase‐2) was carried out to provide deep insights into their role in inhibiting the growth of pathogenic microbes.

Herein, new Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4-{[(2-hydroxyphenyl)imino]methyl}phenyl 4-methylbenzenesulfonate Schiffbase ligand (HL) were designed, synthesized, and characterized. The structure of the new compounds was elucidated based on spectroscopic techniques (nuclear magnetic resonance [NMR], ultraviolet-visible [UV-vis], infrared [IR], mass), magnetic, conductivity, thermal analysis (thermogravimetric analysis [TGA], differential thermal analysis [DTA]) measurements, in addition to complex stoichiometry determination using molar ratio and Job's methods. The new complexes showed an interesting structural variation: square-planar (in the case of NiL), tetrahedral (in the case of CuL), and octahedral (in the case of FeL 2 , CoL 2 , and ZnL 2 ). Furthermore, density functional theory (DFT) calculations were performed to obtain deep insights into the structural features, orbital interactions, and electronic chemical descriptors evaluation.Moreover, the anti-inflammatory behavior of the titled compounds was in vitro investigated. Interestingly, the ZnL 2 complex showed the highest activity, whereas the CuL complex showed the lowest activity compared with the other compounds. In order to ascertain the bioactivity of the present compounds, their efficacy was compared with previously reported compounds showing high activity. The anti-inflammatory activity was supported by molecular docking analysis against cyclooxygenase-2 (COX-2) enzyme (PDB ID: 5IKT), which confirms the bioactivity behavior. The obtained results indicated that the titled compounds could be promising anti-inflammatory candidates.

A functional and environmentally green procedure for the design of novel pyridine 5a – h and 7a – d derivatives through two pathways is presented. The first pathway is via a one-pot, four-component reaction of p -formylphenyl-4-toluenesulfonate ( 1 ), ethyl cyanoacetate ( 2 ), acetophenone derivatives 3a–h or acetyl derivatives 6a – d , and ammonium acetate ( 4 ) under microwave irradiation in ethanol. The advantages of this method are an excellent yield (82%–94%), pure products, a short reaction time (2–7 min), and low-cost processing. The second pathway was obtained by the traditional method with treatment of the same mixture under refluxing in ethanol, which afforded the same products, 5a – h and 7a – d , in less yield (71%–88%) and over a longer reaction time (6–9 h). The constructions of the novel compounds were articulated via spectral and elemental analysis. Overall, the compounds have been designed, synthesized, and studied for their in vitro anti-inflammatory activity using diclofenac as a reference drug (5 mg/kg). The most potent four compounds, 5a , 5f , 5g , and 5h , showed promising anti-inflammatory activity.

In this study, pumice is used as a novel natural heterogeneous catalyst for the synthesis of 3,4-dihydropyrimidine-2-(1H)-ones/thiones via the one-pot multi-component condensation of aromatic aldehydes, urea/thiourea, and ethyl acetoacetate or acetylacetone in excellent yields (up to 98%). The physical and chemical properties of the catalyst were studied. Their geochemical analysis revealed a basaltic composition. Furthermore, X-ray diffraction showed that it is composed of amorphous materials with clinoptilolite and heulandites zeolite minerals in its pores. Moreover, pumice has a porosity range from 78.2–83.9% (by volume) and is characterized by a mesoporous structure (pore size range from 21.1 to 64.5 nm). Additionally, it has a pore volume between 0.00531 and 0.00781 m2/g and a surface area between 0.053 and 1.47 m2/g. The latter facilitated the reaction to proceed in a short time frame as well as in excellent yields. It is worth noting that our strategy tolerates the use of readily available, cheap, non-toxic, and thermally stable pumice catalyst. The reactions proceeded smoothly under solvent-free conditions, and products were isolated without tedious workup procedures in good yields and high purity. Indeed, pumice can be reused for at least five reuse cycles without affecting its activity.