四种铬衍生物作为新型HIV-1整合酶抑制剂的分子对接研究

Q3 Chemistry

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-06-15 DOI:10.18596/JOTCSA.478772

N. Arslan

{"title":"四种铬衍生物作为新型HIV-1整合酶抑制剂的分子对接研究","authors":"N. Arslan","doi":"10.18596/JOTCSA.478772","DOIUrl":null,"url":null,"abstract":"Four ligands based on chromene derivatives have been docked into integrase of prototype foamy virus, which has a quite similar structural similarity with that of HIV-1 integrase using Autodock Vina (Vina). The docking scores for the derivatives are -7.3 kcal/mol, -7.5 kcal/mol, -6.9 kcal/mol, and -7.2 kcal/mol, respectively, which are comparable with that for Raltegravir (-10.7 kcal/mol). The docking results provide a detailed evidence for the interactions of four chromene derivatives. The results may lead to the design and development of new drug candidates against AIDS","PeriodicalId":17402,"journal":{"name":"Journal of the Turkish Chemical Society, Section A: Chemistry","volume":" ","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2019-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"Molecular Docking Study of Four Chromene Derivatives as Novel HIV-1 Integrase Inhibitors\",\"authors\":\"N. Arslan\",\"doi\":\"10.18596/JOTCSA.478772\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Four ligands based on chromene derivatives have been docked into integrase of prototype foamy virus, which has a quite similar structural similarity with that of HIV-1 integrase using Autodock Vina (Vina). The docking scores for the derivatives are -7.3 kcal/mol, -7.5 kcal/mol, -6.9 kcal/mol, and -7.2 kcal/mol, respectively, which are comparable with that for Raltegravir (-10.7 kcal/mol). The docking results provide a detailed evidence for the interactions of four chromene derivatives. The results may lead to the design and development of new drug candidates against AIDS\",\"PeriodicalId\":17402,\"journal\":{\"name\":\"Journal of the Turkish Chemical Society, Section A: Chemistry\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-06-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Turkish Chemical Society, Section A: Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.18596/JOTCSA.478772\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Turkish Chemical Society, Section A: Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.18596/JOTCSA.478772","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Chemistry","Score":null,"Total":0}

引用次数: 3

摘要

利用Autodock Vina (Vina)将四种基于铬烯衍生物的配体对接到原型泡沫病毒的整合酶上，该病毒与HIV-1整合酶具有相当相似的结构相似性。衍生物的对接分数分别为-7.3 kcal/mol、-7.5 kcal/mol、-6.9 kcal/mol和-7.2 kcal/mol，与raltegravity的对接分数(-10.7 kcal/mol)相当。对接结果为四种铬衍生物的相互作用提供了详细的证据。这一结果可能会导致新的抗艾滋病候选药物的设计和开发

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Molecular Docking Study of Four Chromene Derivatives as Novel HIV-1 Integrase Inhibitors

Four ligands based on chromene derivatives have been docked into integrase of prototype foamy virus, which has a quite similar structural similarity with that of HIV-1 integrase using Autodock Vina (Vina). The docking scores for the derivatives are -7.3 kcal/mol, -7.5 kcal/mol, -6.9 kcal/mol, and -7.2 kcal/mol, respectively, which are comparable with that for Raltegravir (-10.7 kcal/mol). The docking results provide a detailed evidence for the interactions of four chromene derivatives. The results may lead to the design and development of new drug candidates against AIDS

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Journal of the Turkish Chemical Society, Section A: Chemistry Chemistry-Chemistry (all)

CiteScore

1.60

自引率

0.00%

发文量

审稿时长

5 weeks