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Abstract <p>Alzheimerʼs disease is a progressive neurological illness marked by the formation of amyloid plaques and tangled neurofibrillary chains in the brain, which impairs cognitive function and leads to neuronal death. The benzothiazoles and benzoxazoles rings have shown promising results as scaffolds for the design and development of neuronal protective agents which prevents oxidative stress, inhibit acetylcholinesterase (AChE), and blocks amyloid Aβ(1–42) aggregation. In this study, we successfully synthesized a series of benzothiazole or benzoxazole heteroarenes by the condensation of 2-sulfanylphenol or 2-aminophenol with heteroaromatic aldehydes under oxidative conditions, followed by Vilsmeier–Haack formylation, and gave the corresponding formyl derivatives, which served as key intermediate for the synthesis of new arylidene derivatives. Additionally, a series of arylbenzothiazole bromides was synthesized in high yields. The anti-Alzheimer inhibitory potential of the synthesized compounds was evaluated by in silico analysis. Promising results indicate that several compounds exhibit higher activity against Aβ(1–42) and AChE than galantamine and curcumin, respectively. Furthermore, the ADMET profiling of the selected compounds was performed using chemoinformatic tools to assess their druglikeness, efficacy, and safety for clinical use.</p>

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Design, Synthesis, and In Silico Evaluation of Novel Benzothiazole and Benzoxazole Derivatives as Potential Multitarget Agents against Alzheimerʼs Disease: In Silico Study and ADMET Profiling

  • 期刊论文

  • 发表日期：

    2025年11月1日

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  • Chiraz Youssef,
  • Anoir Hfaiedh,
  • Nouha Ben Mabrouk,
  • Amani Toumi,
  • Hamed Ben Ammar

摘要

Abstract

Alzheimerʼs disease is a progressive neurological illness marked by the formation of amyloid plaques and tangled neurofibrillary chains in the brain, which impairs cognitive function and leads to neuronal death. The benzothiazoles and benzoxazoles rings have shown promising results as scaffolds for the design and development of neuronal protective agents which prevents oxidative stress, inhibit acetylcholinesterase (AChE), and blocks amyloid Aβ(1–42) aggregation. In this study, we successfully synthesized a series of benzothiazole or benzoxazole heteroarenes by the condensation of 2-sulfanylphenol or 2-aminophenol with heteroaromatic aldehydes under oxidative conditions, followed by Vilsmeier–Haack formylation, and gave the corresponding formyl derivatives, which served as key intermediate for the synthesis of new arylidene derivatives. Additionally, a series of arylbenzothiazole bromides was synthesized in high yields. The anti-Alzheimer inhibitory potential of the synthesized compounds was evaluated by in silico analysis. Promising results indicate that several compounds exhibit higher activity against Aβ(1–42) and AChE than galantamine and curcumin, respectively. Furthermore, the ADMET profiling of the selected compounds was performed using chemoinformatic tools to assess their druglikeness, efficacy, and safety for clinical use.