Alzheimer's disease: In silico study of rosemary diterpenes activities

IF 2.9 Q2 TOXICOLOGY Current Research in Toxicology Pub Date : 2024-01-01 DOI:10.1016/j.crtox.2024.100159

Zakariae Abbaoui , Mohammed Merzouki , Imane Oualdi , Abdelhamid Bitari , Abdelouhed Oussaid , Allal Challioui , Rachid Touzani , Belkheir Hammouti , Wilson Agerico Diño

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Abstract

The global surge in Alzheimer's disease poses a significant public health concern. In response, we study the efficacy of carnosic acid and related abietane-type diterpenes extracted from rosemary as acetylcholinesterase (AChE) inhibitors. Our analyses, using in silico techniques, encompassed all the compounds within this extract. Through molecular docking, we explored how these compounds interact with the active site of the AChE protein. The docking scores, ranging from −5.560 Kcal/mol to −7.270 Kcal/mol, indicate robust binding affinities. Assessment of the ADME/T (Adsorption, Distribution, Metabolism, Excretion, and Toxicity) properties and pharmacokinetics of these compounds reveal favorable profiles for all the tested substances. These encouraging results suggest the potential of these compounds as candidates for further development to prevent and/or treat Alzheimer's disease. Among these compounds, we find rosmanol as the most likely candidate for further research and clinical trials to validate their efficacy.

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老年痴呆症：迷迭香二萜活性的硅学研究

阿尔茨海默病在全球激增，给公共健康带来了重大隐患。为此，我们研究了从迷迭香中提取的肉毒碱和相关的阿比坦类二萜作为乙酰胆碱酯酶（AChE）抑制剂的功效。我们的分析采用了硅学技术，涵盖了这种提取物中的所有化合物。通过分子对接，我们探索了这些化合物如何与 AChE 蛋白的活性位点相互作用。对接得分从-5.560 Kcal/mol到-7.270 Kcal/mol不等，显示了强大的结合亲和力。对这些化合物的 ADME/T（吸附、分布、代谢、排泄和毒性）特性和药代动力学进行评估后发现，所有受试物质都具有良好的药代动力学特征。这些令人鼓舞的结果表明，这些化合物具有进一步开发预防和/或治疗阿尔茨海默病的潜力。在这些化合物中，我们认为洛司曼醇最有可能成为进一步研究和临床试验的候选物质，以验证其疗效。

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