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Abstract <p>Azo compounds were prepared in several steps, with two types, one of which was the basic material, paracetamol. The second was the basic material 2-thiol-benzimidazole via four steps. Then the azo compounds were converted to the corresponding esters by reacting them with carboxylic acid chloride in dry pyridine and DMF to obtain six esters, three for each azo compound. They were identified using physical measurements, spectral analysis of FT-IR and NMR, and analysis of the elements (CHNS). Their biological activity was studied against four types of bacteria to give varying activity depending on the substitutes and the molecule's structure. The study also included theoretical studies to predict the pharmacological and biological capacity of the compounds. By using the Pro.Tox 3.0 online prediction of toxicity of chemicals. Organ toxicity and endpoint toxicity of synthesis compounds against humans were predicted. The prepared compounds were of the V category, which is harmless to humans, and the dose LD50 was 5000 mg/kg. Also, the Kinome Tree Screen was predicted, which theoretically clarified the extent of the effect of the prepared compounds on the human genome, and the effect was very small. Characteristics were also calculated for ADME prediction properties. Molecular modelling was done with two types of target proteins: 2DLN and RNA-binding 6IFL. The results of the docking score ranged from moderate to good.</p>

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Synthesis, Antibacterial Activity, and Molecular Docking Study of Some New Azo Derivatives Based on 2(4-Aminophenyl)-5-Substituted 1,3,4-Oxadiazole

  • 期刊论文

  • 发表日期：

    2025年11月1日

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  • I. A. A. Hamdan,
  • J. H. Tomma

摘要

Abstract

Azo compounds were prepared in several steps, with two types, one of which was the basic material, paracetamol. The second was the basic material 2-thiol-benzimidazole via four steps. Then the azo compounds were converted to the corresponding esters by reacting them with carboxylic acid chloride in dry pyridine and DMF to obtain six esters, three for each azo compound. They were identified using physical measurements, spectral analysis of FT-IR and NMR, and analysis of the elements (CHNS). Their biological activity was studied against four types of bacteria to give varying activity depending on the substitutes and the molecule's structure. The study also included theoretical studies to predict the pharmacological and biological capacity of the compounds. By using the Pro.Tox 3.0 online prediction of toxicity of chemicals. Organ toxicity and endpoint toxicity of synthesis compounds against humans were predicted. The prepared compounds were of the V category, which is harmless to humans, and the dose LD50 was 5000 mg/kg. Also, the Kinome Tree Screen was predicted, which theoretically clarified the extent of the effect of the prepared compounds on the human genome, and the effect was very small. Characteristics were also calculated for ADME prediction properties. Molecular modelling was done with two types of target proteins: 2DLN and RNA-binding 6IFL. The results of the docking score ranged from moderate to good.