{"title":"Assessment of Anticholinergic and Antidiabetic Properties of Some Natural and Synthetic Molecules: An <i>In vitro</i> and <i>In silico</i> Approach.","authors":"Veysel Çomaklı, İmdat Aygül, Rüya Sağlamtaş, Müslüm Kuzu, Ramazan Demirdağ, Hülya Akincioğlu, Şevki Adem, İlhami Gülçin","doi":"10.2174/1573409919666230518151414","DOIUrl":null,"url":null,"abstract":"<p><strong>Introduction: </strong>This study aimed to determine the <i>in vitro</i> and <i>in silico</i> effects of some natural and synthetic molecules on acetylcholinesterase (AChE), butyrylcholinesterase (BChE) and α-glucosidase enzymes.</p><p><strong>Background: </strong>Alzheimer's disease (AD) and Type II diabetes mellitus (T2DM) are considered the most important diseases of today's world. However, the side effects of therapeutic agents used in both diseases limit their use. Therefore, developing drugs with high therapeutic efficacy and better pharmacological profile is important.</p><p><strong>Objectives: </strong>This study sets out to determine the related enzyme inhibitors used in treating AD and T2DM, considered amongst the most important diseases of today's world.</p><p><strong>Methods: </strong>In the current study, the <i>in vitro</i> and <i>in silico</i> effects of dienestrol, hesperetin, Lthyroxine, 3,3',5-Triiodo-L-thyronine (T3) and dobutamine molecules on AChE, BChE and α - glycosidase enzyme activities were investigated.</p><p><strong>Results: </strong>All the molecules showed an inhibitory effect on the enzymes. The IC<sub>50</sub> and K<sub>i</sub> values of the L-Thyroxine molecule, which showed the strongest inhibition effect for the AChE enzyme, were determined as 1.71 μM and 0.83 ± 0.195 μM, respectively. In addition, dienestrol, T3, and dobutamine molecules showed a more substantial inhibition effect than tacrine. The dobutamine molecule showed the most substantial inhibition effect for the BChE enzyme, and IC<sub>50</sub> and K<sub>i</sub> values were determined as 1.83 μM and 0.845 ± 0.143 μM, respectively. The IC<sub>50</sub> and K<sub>i</sub> values for the hesperetin molecule, which showed the strongest inhibition for the α -glycosidase enzyme, were determined as 13.57 μM and 12.33 ± 2.57 μM, respectively.</p><p><strong>Conclusion: </strong>According to the results obtained, the molecules used in the study may be considered potential inhibitor candidates for AChE, BChE and α-glycosidase.</p>","PeriodicalId":10886,"journal":{"name":"Current computer-aided drug design","volume":" ","pages":"441-451"},"PeriodicalIF":1.5000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current computer-aided drug design","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.2174/1573409919666230518151414","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
引用次数: 0
Abstract
Introduction: This study aimed to determine the in vitro and in silico effects of some natural and synthetic molecules on acetylcholinesterase (AChE), butyrylcholinesterase (BChE) and α-glucosidase enzymes.
Background: Alzheimer's disease (AD) and Type II diabetes mellitus (T2DM) are considered the most important diseases of today's world. However, the side effects of therapeutic agents used in both diseases limit their use. Therefore, developing drugs with high therapeutic efficacy and better pharmacological profile is important.
Objectives: This study sets out to determine the related enzyme inhibitors used in treating AD and T2DM, considered amongst the most important diseases of today's world.
Methods: In the current study, the in vitro and in silico effects of dienestrol, hesperetin, Lthyroxine, 3,3',5-Triiodo-L-thyronine (T3) and dobutamine molecules on AChE, BChE and α - glycosidase enzyme activities were investigated.
Results: All the molecules showed an inhibitory effect on the enzymes. The IC50 and Ki values of the L-Thyroxine molecule, which showed the strongest inhibition effect for the AChE enzyme, were determined as 1.71 μM and 0.83 ± 0.195 μM, respectively. In addition, dienestrol, T3, and dobutamine molecules showed a more substantial inhibition effect than tacrine. The dobutamine molecule showed the most substantial inhibition effect for the BChE enzyme, and IC50 and Ki values were determined as 1.83 μM and 0.845 ± 0.143 μM, respectively. The IC50 and Ki values for the hesperetin molecule, which showed the strongest inhibition for the α -glycosidase enzyme, were determined as 13.57 μM and 12.33 ± 2.57 μM, respectively.
Conclusion: According to the results obtained, the molecules used in the study may be considered potential inhibitor candidates for AChE, BChE and α-glycosidase.
期刊介绍：
Aims & Scope
Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design.
Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.
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