Molecular Docking, ADME Study, Synthesis And Characterization Of New 4-Amino-5-Aryl-4H-1,2,4-Triazole-3-Thiol Derivatives

Authors

  • Prof. Dr. Monther F. Mahdi , Assist. Prof. Dr. Ayad k. Khan , Mustafa Taha Abdulla

DOI:

https://doi.org/10.47750/pnr.2022.13.S07.670

Abstract

In this work, we discuss the pharmacological evaluation and synthesis of new heterocyclic molecules derived from some drug (indomethacin and mefenamic acid). 4-amino-5-aryl-4H-1,2,4-triazole-3-thiol (1a-c) were created by the interaction of drug has carboxylic group and thiocarbohydrazide, and the starting products 4-amino-5-aryl-4H-1,2,4-triazole-3-thiol) were treated with carbon disulfide  in present NaOH to produce final products (2a-c). All derivatives (intermediate and final products) were characterized by FT-IR, 1H-NMR, and Mass spectroscopy to confirm the structure of produced compounds. Afterward, assess each compound's toxicity to animals and in vivo anti-inflammatory activity (in vivo). In this present research,1.2.4-triazole derivatives were subjected to molecular docking to create safe and efficient molecules. To test each derivative's ability to bind to the enzyme's active site, it was docked into the active sites. To establish the topological polar surface area, bioavailability, and drug-likeness of the synthesized compound, an ADME investigation was conducted. The results showed that the tested compounds followed the Lipinski rule and were absorbed orally.

Downloads

Published

2022-12-28 — Updated on 2022-12-28

Versions

Issue

Section

Articles

How to Cite

Molecular Docking, ADME Study, Synthesis And Characterization Of New 4-Amino-5-Aryl-4H-1,2,4-Triazole-3-Thiol Derivatives. (2022). Journal of Pharmaceutical Negative Results, 5491-5498. https://doi.org/10.47750/pnr.2022.13.S07.670