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Novel candidates of 3-(4-(thiophen-2-yl)-pyridin/pyran/pyrimidin/pyrazol-2-yl)-1H-indole derivatives (2–12) were designed by pairing the pyridine/pyrane/pyrimidine/pyrazole heterocycles with indole and thiophene to investigate their potential activities as (2,2′-azinobis (3-ethylbenzothiazoline-6-sulfonic acid) inhibitors. The purpose of these derivatives’ modification is to create high-efficiency antioxidants, especially against ABTS, as a result of the efficiency of this set of key heterocycles in the inhibition of ROS. Herein, 2D QSAR modeling was performed to recommend the most promising members for further in vitro investigations. Furthermore, the pharmacological assay for antioxidant activity evaluation of the yielded indole-based heterocycles was tested against ABTS (2,2′-azinobis (3-ethylbenzothiazoline-6-sulfonic acid); by utilizing ascorbic acid as the standard. Candidate 10 showed higher antioxidant activity (IC50 = 28.23 μg/mL) than ascorbic acid itself which achieved (IC50 = 30.03 μg/mL). Moreover, molecular docking studies were performed for the newly designed and synthesized drug candidates to propose their mechanism of action as promising cytochrome c peroxidase inhibitors compared to ascorbic acid as a reference standard. Our findings could be promising in the medicinal chemistry scope for further optimization of the newly designed and synthesized compounds regarding the introduced structure-activity relationship study (SAR) in order to get a superior antioxidant lead compound in the near future.

A versatile, efficient, clean, and facile method was used for the synthesis of pyrano[2,3‐d]pyrimidine derivatives by the one‐pot three‐component condensation reaction of thiobarbituric acid and malononitrile with p‐chlorobenzaldehyde, using Fe3O4 or ZnO or Mn3O4 as nanostructure catalysts. The catalyst could be easily recovered using an external magnet and reused for six cycles with almost a consistent activity. A series of polyheterocyclic compounds containing five and/or six rings fused with each other was designed. The anti‐inflammatory activities for some of the newly synthesized compounds were evaluated. All the synthesized compounds were characterized on the basis of their elemental analyses and spectral data.

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Pyrazole and their derivatives are found to have intense biological efficiency. In the present work some substituted pyrazole derivatives were synthesized and used as ligands (4‐[2‐vinylthiophene]‐3‐methyl pyrozolin‐5(4H) ‐ one (L1), 4‐[4‐chloro benzylidine]‐3‐methyl pyrozolin‐5(4H) ‐ one (L2) and 4‐[4‐dimethylnitro benzylidine]‐3‐methylpyrozolin‐5(4H) ‐ one (L3)) to prepare the zirconium (IV) complexes. The synthesized ligands and their complexes were obtained as colored powdered materials and were characterized using magnetic measurements, melting point, molar conductance, infrared, electronic, 1HNMR, mass spectra and thermogravimetric analyses. All of the tested compounds showed good microbial activity against pathogenic microorganisms. The tested compounds exhibited considerable antitumor activity and cytotoxic specificity towards human colon carcinoma cell line (HCT‐116).

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