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Do We Build Similar Molecules for Comorbid Diseases? Tevarud in Drug Design, an Analysis for Depression and Inflammation.
ACS Medicinal Chemistry Letters ( IF 3.5 ) Pub Date : 2020-01-16 , DOI: 10.1021/acsmedchemlett.9b00519 F Esra Önen Bayram 1 , Sarah A A Alradhwani 1 , Gulcin Tugcu 2 , Hande Sipahi 2
ACS Medicinal Chemistry Letters ( IF 3.5 ) Pub Date : 2020-01-16 , DOI: 10.1021/acsmedchemlett.9b00519 F Esra Önen Bayram 1 , Sarah A A Alradhwani 1 , Gulcin Tugcu 2 , Hande Sipahi 2
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Tevarud designates two poets coincidently writing a same verse in the Ottoman Divan literature. This study aims to analyze the structural similarity of molecules independently designed for inflammation and depression to determine if coincidentally we are building similar molecules for comorbid diseases. For this purpose, a molecule library was first constituted with structures that were developed as anti-inflammatory (AI) and antidepressant (AD) agents these last decades. Then, the similarity of the structures was determined by calculating the Tanimoto and Cosine similarity coefficients for each AD/AI pair. The highest scores were obtained for two theophylline derivatives: AD17 (for which some AI activity was found to be mentioned) and AI42. The study also pointed out the similarity of some AD coumarins with some AI flavonoids interestingly found to be highly similar to some AI coumarins and AD flavonoids, respectively. Thus, our investigation demonstrated that structures independently developed as AD and AI derivatives can present extremely high structural similarity, a finding that can suggest mechanistic interconnection for these comorbid diseases and also guide for the design of novel bioactive compounds.
中文翻译：
我们是否可以为共病构建相似的分子？药物设计中的Tevarud，抑郁症和炎症分析。
特瓦鲁德指定两位诗人在奥斯曼帝国文学中巧合地写同一节经文。这项研究旨在分析针对炎症和抑郁而独立设计的分子的结构相似性，以确定我们是否正巧同时为共病疾病构建相似的分子。为了这个目的，首先用最近几十年发展成抗炎药（AI）和抗抑郁药（AD）的结构构成分子库。然后，通过计算每个AD / AI对的Tanimoto和Cosine相似系数来确定结构的相似度。两种茶碱衍生物获得了最高分：AD17（发现其中提到了一些AI活性）和AI42。该研究还指出，一些AD香豆素与某些AI类黄酮的相似性被有趣地发现分别与某些AI香豆素和AD类黄酮高度相似。因此，我们的研究表明，独立开发为AD和AI衍生物的结构可以表现出极高的结构相似性，这一发现可以暗示这些合并症的机制相互联系，并为新型生物活性化合物的设计提供指导。
更新日期：2020-01-23
中文翻译：
我们是否可以为共病构建相似的分子？药物设计中的Tevarud，抑郁症和炎症分析。
特瓦鲁德指定两位诗人在奥斯曼帝国文学中巧合地写同一节经文。这项研究旨在分析针对炎症和抑郁而独立设计的分子的结构相似性，以确定我们是否正巧同时为共病疾病构建相似的分子。为了这个目的，首先用最近几十年发展成抗炎药（AI）和抗抑郁药（AD）的结构构成分子库。然后，通过计算每个AD / AI对的Tanimoto和Cosine相似系数来确定结构的相似度。两种茶碱衍生物获得了最高分：AD17（发现其中提到了一些AI活性）和AI42。该研究还指出，一些AD香豆素与某些AI类黄酮的相似性被有趣地发现分别与某些AI香豆素和AD类黄酮高度相似。因此，我们的研究表明，独立开发为AD和AI衍生物的结构可以表现出极高的结构相似性，这一发现可以暗示这些合并症的机制相互联系，并为新型生物活性化合物的设计提供指导。
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