Halla Belhoula, E. H. Mokrani, Abderrahmane Bensegueni, Djihane Bioud
{"title":"新型磷酸二酯酶10A分子对接抑制剂研究进展","authors":"Halla Belhoula, E. H. Mokrani, Abderrahmane Bensegueni, Djihane Bioud","doi":"10.3844/ajbsp.2019.34.37","DOIUrl":null,"url":null,"abstract":"Phosphodiesterase 10A (PDE 10A) is an effective therapeutic approach for treatments of Schizophrenia (SCZ). In order to identify in silico new potent PDE 10A inhibitors, molecular docking approach was used. In this context, the compound S235 was predicted to exhibit a high potential PDE 10A inhibitory activity among 369 compounds tested. The predicted binding energy of this compound was improved from -10.28 to -13.80 Kcal/mol by structural replacements of its chemical grouping. Finally, the proposed compound was predicted to have good ADMET properties.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"17 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Highlight of New Phosphodiesterase 10A Inhibitors Using Molecular Docking\",\"authors\":\"Halla Belhoula, E. H. Mokrani, Abderrahmane Bensegueni, Djihane Bioud\",\"doi\":\"10.3844/ajbsp.2019.34.37\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Phosphodiesterase 10A (PDE 10A) is an effective therapeutic approach for treatments of Schizophrenia (SCZ). In order to identify in silico new potent PDE 10A inhibitors, molecular docking approach was used. In this context, the compound S235 was predicted to exhibit a high potential PDE 10A inhibitory activity among 369 compounds tested. The predicted binding energy of this compound was improved from -10.28 to -13.80 Kcal/mol by structural replacements of its chemical grouping. Finally, the proposed compound was predicted to have good ADMET properties.\",\"PeriodicalId\":11025,\"journal\":{\"name\":\"Current Research in Bioinformatics\",\"volume\":\"17 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Current Research in Bioinformatics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3844/ajbsp.2019.34.37\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current Research in Bioinformatics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3844/ajbsp.2019.34.37","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Highlight of New Phosphodiesterase 10A Inhibitors Using Molecular Docking
Phosphodiesterase 10A (PDE 10A) is an effective therapeutic approach for treatments of Schizophrenia (SCZ). In order to identify in silico new potent PDE 10A inhibitors, molecular docking approach was used. In this context, the compound S235 was predicted to exhibit a high potential PDE 10A inhibitory activity among 369 compounds tested. The predicted binding energy of this compound was improved from -10.28 to -13.80 Kcal/mol by structural replacements of its chemical grouping. Finally, the proposed compound was predicted to have good ADMET properties.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
