Application of Molecular Topology to the Analysis of Antimalarial Activity of 4-Aminobicyclo[2.2.2]Octan-2-yl 4-Aminobutanoate and their Equivalents Ethanoates and Propanoates

Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition Pub Date : 2019-09-20 DOI:10.3390/mol2net-05-06255

R. García-Domènech, Ines Baptista Peraza, Camila Otero-Pérez, Stephanie González-Apraez, Ana Pertegás-Sevilla, J. Gálvez

{"title":"Application of Molecular Topology to the Analysis of Antimalarial Activity of 4-Aminobicyclo[2.2.2]Octan-2-yl 4-Aminobutanoate and their Equivalents Ethanoates and Propanoates","authors":"R. García-Domènech, Ines Baptista Peraza, Camila Otero-Pérez, Stephanie González-Apraez, Ana Pertegás-Sevilla, J. Gálvez","doi":"10.3390/mol2net-05-06255","DOIUrl":null,"url":null,"abstract":"Steps to follow in the search of QSAR prediction models by molecular topology Abstract Malaria causes one of the highest mortality rates worldwide. Malaria cases and malaria deaths are still increasing due to, among other factors, the resistance that the parasite has developed to treatments. New molecules have been studied to be used as treatment for this disease. The present study analyzed the antiplasmodial activity of the Aminobicyclo[2.2.2]octan-2-yl 4-aminobutanoates and their ethanoates and propanoates analogs using molecular topology to develop a quantitative structure-activity relation (QSAR) model. Linear discriminant analysis was used to find a mathematical statement able to classify 32 of 35 compounds accurately by their antiplasmodial activity. The model classified 82.35% of molecules considered active with experimental methods, and differentiated 100% of the","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"8 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2019-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/mol2net-05-06255","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 0

Abstract

Steps to follow in the search of QSAR prediction models by molecular topology Abstract Malaria causes one of the highest mortality rates worldwide. Malaria cases and malaria deaths are still increasing due to, among other factors, the resistance that the parasite has developed to treatments. New molecules have been studied to be used as treatment for this disease. The present study analyzed the antiplasmodial activity of the Aminobicyclo[2.2.2]octan-2-yl 4-aminobutanoates and their ethanoates and propanoates analogs using molecular topology to develop a quantitative structure-activity relation (QSAR) model. Linear discriminant analysis was used to find a mathematical statement able to classify 32 of 35 compounds accurately by their antiplasmodial activity. The model classified 82.35% of molecules considered active with experimental methods, and differentiated 100% of the

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

应用分子拓扑学分析4-氨基双环[2.2.2]辛烷-2-基4-氨基丁酸酯及其等价物乙醇酸酯和丙酸酯的抗疟活性

摘要疟疾是世界上死亡率最高的疾病之一。除其他因素外，疟疾病例和疟疾死亡人数仍在增加，原因是寄生虫对治疗产生了抗药性。已经研究了用于治疗这种疾病的新分子。本研究利用分子拓扑分析了氨基双环[2.2.2]辛烷-2-酰基4-氨基丁酸酯及其乙醇酸酯和丙酸酯类似物的抗质体活性，建立了定量构效关系(QSAR)模型。采用线性判别分析方法对35种化合物中的32种进行了抗疟原虫活性分类。该模型对82.35%的活性分子进行了分类，对100%的活性分子进行了分类

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文去求助

来源期刊

Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition

自引率

0.00%

发文量