Synthesis, Molecular Docking, and Antitumor Activity of 1,3,4‐Thiadiazole‐Based Heterocycles against Hepatocellular Carcinoma

Author:

Emam Dalia R.1,Hammouda Mohamed M.23,Tag Yasmin4,El‐Sawy Eslam R.5,Abdelmageed Soha M.3ORCID

Affiliation:

1. Basic Science High Institute of Engineering & Technology El-Mahalla El-Kobra 3511 Egypt

2. Department of Chemistry College of Science and Humanities in Al-Kharj, Prince Sattam Bin Abdulaziz University Al-Kharj 11942 Saudi Arabia

3. Chemistry Faculty of Science, Mansoura University Mansoura 35511 Egypt

4. Oral Biology Faculty of Oral and Dental Medicine, Delta University for Science and Technology Mansoura 35511 Egypt

5. Chemistry of Natural Compounds National Research Centre 12622 Dokki, Giza Egypt

Abstract

AbstractNumerous aminothiadiazole‐based compounds have been extensively employed as pharmaceuticals to treat a variety of ailments, leading to a flurry of new discoveries. It takes novel synthetic techniques to prepare new aminothiadiazole derivatives from enaminonitrile derivative 4, which was formerly an important step in the synthesis of pyrazole, isoxazole, and pyrimidine derivatives (6, 8, and 10). For the production of triazolo, imidazolo, and pyrazolo pyrimidine derivatives, enaminonitrile 4 also has shown chemical activity toward various N‐nucleophiles, such as heterocyclic amines (12, 14, and 16). As a result of cyclo‐condensing enaminonitrile precursor 4 with a variety of carbon and oxygen nucleophiles, certain complex, polyfunctional substituted fused 2‐pyridone and chromenone derivatives containing thiadiazole molecules were produced (18, 20, 22, and 25). Next, the cytotoxic effect of the entitled compounds against HepG2 and MCF7 has been reported, followed by an in‐vivo study on hepatocellular carcinoma (HCC) HepG2 with the compounds that showed the lowest IC50 values. In addition to molecular docking into the FGFR 4 active site (PDB: 4XCU), the bioavailability of the active compounds in accordance with Lipinski's rule of five has been shown.

Publisher

Wiley

Subject

General Chemistry

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