Design, Synthesis, Docking, 2D‐QSAR Modelling, Anticancer and Antioxidant Evaluation of Some New Azo‐Compounds Derivatives and Investigation of Their Fluorescence Properties

Abstract

2,2' (2,4-dioxopentane-3,3-diyl) bis(diazene-2,1-diyl) dibenzoic acid was produced in this work, which was derived from the coupling reaction between two moles of diazonium salt and one mole of acetylacetone in an alkaline medium. Some derivatives based on this starting material were investigated. The structures of the good yielded synthesized composites were well characterized by different spectral techniques such as IR, 1 H-NMR, 13 C-NMR, and mass spectrometry. Due to the outrageous spread of cancer, these compounds were tested for the cytotoxicity against human tumor cells (HEPG-2) and (MCF-7) as a wide spread type of cancers in Egypt. The study illustrated that compounds 11a and 11b had a very powerful effect on two separate cell lines (HEPG-2 and MCF-7) and compounds 8 and 6 had a strong effect. The results of anticancer were supported by molecular docking and 2D-QSAR modeling. In addition to testing the compounds as anticancer drugs, they were examined as antioxidant by using [DPPH] technique, antimicrobial activity (gram-positive and gramnegative) and antifungal activity which provided satisfactory results. The fluorescence properties were tested as an analytical application for the produced substances with good results.

Eco-Friendly Synthesis of 1H-benzo[d]imidazole Derivatives by ZnO NPs Characterization, DFT Studies, Antioxidant and Insilico Studies

“…In order to prepare the enzyme for docking studies, water was removed, all hydrogen bonds were added, the potential was fixed, and fake atoms were created from the resulting alpha spheres [ 39 ]; and how the ligand interacts with the active site’s amino acids examined. The best Docking Score is produced by the active ligand’s biggest negative value [ 40 , 41 , 42 ].…”

Design, synthesis, pharmacological evaluation, and in silico studies of the activity of novel spiro pyrrolo[3,4-d]pyrimidine derivatives

“…40,41 Antioxidant activity has been demonstrated for pyrroles and their derivatives, which include an active hydrogen atom (N-H). [42][43][44] Pyrimidines and pyridine-related compounds, on the other hand, are an important family of heterocycles due to their numerous chemical and biological uses. They are frequently used in the elds of medicine and material science.…”