HIV-1逆转录酶和HIV-1整合酶与Carissa carlandas植物化合物的对接研究

Reetika Singh, A. Nath, B. Sharma
{"title":"HIV-1逆转录酶和HIV-1整合酶与Carissa carlandas植物化合物的对接研究","authors":"Reetika Singh, A. Nath, B. Sharma","doi":"10.14302/issn.2324-7339.jcrhap-19-2847","DOIUrl":null,"url":null,"abstract":"Background\nCarissa carandas L. is a well-known wild fruit plant distributed through-out the India and also present in other countries. The fruits are rich in nutrients and minerals. A number of medicinally important phytochemicals such as carrisone, carindone, carandinol, lupeol, scopoletin, stigmasterol, β-sitosterol, myo-inositol, β-amyrin, Des-n-methylnoracronycine etc. have been reported from the extract of this plant. Being safe and cost effective molecules, the activity of phytochemicals against HIV-1 enzymes needs to be screened.\n\nObjective\nThe aim of this study was to screen the potent phytocompound of C. carandas against human immunodeficiency virus-1 using docking method.\n\nMethods\nTotal nine compounds viz. carandinol, caridone, carrisone, lupeol, p-coumaric acid, gallic acid, rutin, scopoletin and ursolic acid were used for in-silico study towards drug development against human immunodeficiency virus-1 reverse transcriptase (HIV-1RT; PDB ID: 1REV) and human immunodeficiency virus-1 protease (PDB ID:1EBY) using Autodock software.\n\nResults\nThe qualitative characterization of the extracts showed the presence of a number of phytochemicals such as phenolics, flavonoids, alkaloids, terepnoids, terpenes, steroids, glycosides etc. Carandinol was observed as most effective anti-HIV-1 molecule having lowest binding energy and small inhibition coefficient. Another compound, p-coumaric acid, showed least effectiveness against human immunodeficiency virus- 1 reverse transcriptase or human immunodeficiency virus-1 protease showing highest binding energy and inhibition coefficients among all the evaluated phytocompounds.\n\nConclusion\nThe in-silico study demonstrated that some phytoconstituents of C. carandas exhibit potential anti-human immunodeficiency virus -1 activity and hence can be optimized to develop as a drug candidate in future.","PeriodicalId":90584,"journal":{"name":"Journal of clinical research in HIV AIDS and prevention","volume":" ","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2019-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Docking Studies of HIV-1 Reverse Transcriptase and HIV-1 Integrase with Phytocompounds of Carissa Carandas L.\",\"authors\":\"Reetika Singh, A. Nath, B. Sharma\",\"doi\":\"10.14302/issn.2324-7339.jcrhap-19-2847\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Background\\nCarissa carandas L. is a well-known wild fruit plant distributed through-out the India and also present in other countries. The fruits are rich in nutrients and minerals. A number of medicinally important phytochemicals such as carrisone, carindone, carandinol, lupeol, scopoletin, stigmasterol, β-sitosterol, myo-inositol, β-amyrin, Des-n-methylnoracronycine etc. have been reported from the extract of this plant. Being safe and cost effective molecules, the activity of phytochemicals against HIV-1 enzymes needs to be screened.\\n\\nObjective\\nThe aim of this study was to screen the potent phytocompound of C. carandas against human immunodeficiency virus-1 using docking method.\\n\\nMethods\\nTotal nine compounds viz. carandinol, caridone, carrisone, lupeol, p-coumaric acid, gallic acid, rutin, scopoletin and ursolic acid were used for in-silico study towards drug development against human immunodeficiency virus-1 reverse transcriptase (HIV-1RT; PDB ID: 1REV) and human immunodeficiency virus-1 protease (PDB ID:1EBY) using Autodock software.\\n\\nResults\\nThe qualitative characterization of the extracts showed the presence of a number of phytochemicals such as phenolics, flavonoids, alkaloids, terepnoids, terpenes, steroids, glycosides etc. Carandinol was observed as most effective anti-HIV-1 molecule having lowest binding energy and small inhibition coefficient. Another compound, p-coumaric acid, showed least effectiveness against human immunodeficiency virus- 1 reverse transcriptase or human immunodeficiency virus-1 protease showing highest binding energy and inhibition coefficients among all the evaluated phytocompounds.\\n\\nConclusion\\nThe in-silico study demonstrated that some phytoconstituents of C. carandas exhibit potential anti-human immunodeficiency virus -1 activity and hence can be optimized to develop as a drug candidate in future.\",\"PeriodicalId\":90584,\"journal\":{\"name\":\"Journal of clinical research in HIV AIDS and prevention\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-05-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of clinical research in HIV AIDS and prevention\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.14302/issn.2324-7339.jcrhap-19-2847\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of clinical research in HIV AIDS and prevention","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.14302/issn.2324-7339.jcrhap-19-2847","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 2

摘要

carissa carandas L.是一种著名的野果植物,分布在印度各地,也存在于其他国家。这些水果富含营养和矿物质。从这种植物的提取物中已报道了许多重要的药用植物化学物质,如芫荽酮、香芹酮、菜籽油醇、鹿皮醇、东莨菪碱、豆甾醇、β-谷甾醇、肌醇、β-amyrin、去甲基去甲缩合素等。作为一种安全且经济有效的分子,植物化学物质对HIV-1酶的活性需要进行筛选。目的采用对接法筛选抗人免疫缺陷病毒-1的植物化合物。方法用芫荽子醇、芫荽子酮、芫荽子酮、鹿皮醇、对香豆酸、没食子酸、芦丁、东莨菪素和熊果酸等9种化合物进行了抗人类免疫缺陷病毒-1逆转录酶(HIV-1RT)药物开发的芯片研究;PDB ID: 1REV)和人类免疫缺陷病毒-1蛋白酶(PDB ID:1EBY)使用Autodock软件。结果经定性鉴定,提取物中含有酚类、黄酮类、生物碱类、萜类、萜烯类、甾体、苷类等多种植物化学物质。菜籽醇是最有效的抗hiv -1分子,结合能最低,抑制系数小。另一种化合物对香豆酸对人类免疫缺陷病毒-1逆转录酶或人类免疫缺陷病毒-1蛋白酶的抑制效果最差,在所有被评估的植物化合物中具有最高的结合能和抑制系数。结论实验结果表明,芫花菜的部分植物成分具有潜在的抗人类免疫缺陷病毒-1活性,可作为候选药物进行优化开发。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Docking Studies of HIV-1 Reverse Transcriptase and HIV-1 Integrase with Phytocompounds of Carissa Carandas L.
Background Carissa carandas L. is a well-known wild fruit plant distributed through-out the India and also present in other countries. The fruits are rich in nutrients and minerals. A number of medicinally important phytochemicals such as carrisone, carindone, carandinol, lupeol, scopoletin, stigmasterol, β-sitosterol, myo-inositol, β-amyrin, Des-n-methylnoracronycine etc. have been reported from the extract of this plant. Being safe and cost effective molecules, the activity of phytochemicals against HIV-1 enzymes needs to be screened. Objective The aim of this study was to screen the potent phytocompound of C. carandas against human immunodeficiency virus-1 using docking method. Methods Total nine compounds viz. carandinol, caridone, carrisone, lupeol, p-coumaric acid, gallic acid, rutin, scopoletin and ursolic acid were used for in-silico study towards drug development against human immunodeficiency virus-1 reverse transcriptase (HIV-1RT; PDB ID: 1REV) and human immunodeficiency virus-1 protease (PDB ID:1EBY) using Autodock software. Results The qualitative characterization of the extracts showed the presence of a number of phytochemicals such as phenolics, flavonoids, alkaloids, terepnoids, terpenes, steroids, glycosides etc. Carandinol was observed as most effective anti-HIV-1 molecule having lowest binding energy and small inhibition coefficient. Another compound, p-coumaric acid, showed least effectiveness against human immunodeficiency virus- 1 reverse transcriptase or human immunodeficiency virus-1 protease showing highest binding energy and inhibition coefficients among all the evaluated phytocompounds. Conclusion The in-silico study demonstrated that some phytoconstituents of C. carandas exhibit potential anti-human immunodeficiency virus -1 activity and hence can be optimized to develop as a drug candidate in future.
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
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信