{"title":"作为潜在抗艾滋病毒药物的生物碱。","authors":"Nidhi Rani, Randhir Singh, Praveen Kumar, Prerna Sharma, Rajwinder Kaur, Rashmi Arora, Thakur Gurjeet Singh","doi":"10.2174/1570162X21666230608114130","DOIUrl":null,"url":null,"abstract":"<p><strong>Background: </strong>Alkaloids are nitrogen-containing compounds that are naturally occurring and have a variety of biological activities, including antimicrobial properties. In this study, the authors used a molecular docking approach to evaluate the anti-HIV potential of 64 alkaloids.</p><p><strong>Methods: </strong>The authors used the Molegro Virtual Docker software to dock the alkaloids into the active sites of three HIV enzymes: protease, integrase, and non-nucleoside reverse transcriptase (NNRT). The docking scores were used to assess the potential of the alkaloids to inhibit the enzymes.</p><p><strong>Results: </strong>The results showed the alkaloids to have good potential to inhibit the enzymes. Tubocurarine and reserpine were found to be the most potent alkaloids, with docking scores of -123.776 and - 114.956, respectively.</p><p><strong>Conclusion: </strong>The authors concluded that tubocurarine and reserpine could be further promoted as potential lead molecules for the development of new anti-HIV drugs.</p>","PeriodicalId":10911,"journal":{"name":"Current HIV Research","volume":" ","pages":"240-247"},"PeriodicalIF":0.8000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Alkaloids as Potential Anti-HIV Agents.\",\"authors\":\"Nidhi Rani, Randhir Singh, Praveen Kumar, Prerna Sharma, Rajwinder Kaur, Rashmi Arora, Thakur Gurjeet Singh\",\"doi\":\"10.2174/1570162X21666230608114130\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Background: </strong>Alkaloids are nitrogen-containing compounds that are naturally occurring and have a variety of biological activities, including antimicrobial properties. In this study, the authors used a molecular docking approach to evaluate the anti-HIV potential of 64 alkaloids.</p><p><strong>Methods: </strong>The authors used the Molegro Virtual Docker software to dock the alkaloids into the active sites of three HIV enzymes: protease, integrase, and non-nucleoside reverse transcriptase (NNRT). The docking scores were used to assess the potential of the alkaloids to inhibit the enzymes.</p><p><strong>Results: </strong>The results showed the alkaloids to have good potential to inhibit the enzymes. Tubocurarine and reserpine were found to be the most potent alkaloids, with docking scores of -123.776 and - 114.956, respectively.</p><p><strong>Conclusion: </strong>The authors concluded that tubocurarine and reserpine could be further promoted as potential lead molecules for the development of new anti-HIV drugs.</p>\",\"PeriodicalId\":10911,\"journal\":{\"name\":\"Current HIV Research\",\"volume\":\" \",\"pages\":\"240-247\"},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2023-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Current HIV Research\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.2174/1570162X21666230608114130\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"IMMUNOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current HIV Research","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.2174/1570162X21666230608114130","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"IMMUNOLOGY","Score":null,"Total":0}
引用次数: 0
摘要
背景：生物碱是天然存在的含氮化合物，具有多种生物活性，包括抗菌特性。在这项研究中，作者使用分子对接方法评估了 64 种生物碱的抗艾滋病毒潜力：作者使用 Molegro Virtual Docker 软件将生物碱与三种 HIV 酶的活性位点对接：蛋白酶、整合酶和非核苷逆转录酶（NNRT）。对接得分用于评估生物碱抑制酶的潜力：结果表明，生物碱具有很好的抑制酶的潜力。结果：结果表明，生物碱具有良好的抑制酶的潜力，其中管果碱和雷舍平是最有效的生物碱，其对接得分分别为-123.776和-114.956：作者得出结论认为，可以进一步将管果碱和雷公藤碱作为开发新型抗艾滋病毒药物的潜在先导分子。
Background: Alkaloids are nitrogen-containing compounds that are naturally occurring and have a variety of biological activities, including antimicrobial properties. In this study, the authors used a molecular docking approach to evaluate the anti-HIV potential of 64 alkaloids.
Methods: The authors used the Molegro Virtual Docker software to dock the alkaloids into the active sites of three HIV enzymes: protease, integrase, and non-nucleoside reverse transcriptase (NNRT). The docking scores were used to assess the potential of the alkaloids to inhibit the enzymes.
Results: The results showed the alkaloids to have good potential to inhibit the enzymes. Tubocurarine and reserpine were found to be the most potent alkaloids, with docking scores of -123.776 and - 114.956, respectively.
Conclusion: The authors concluded that tubocurarine and reserpine could be further promoted as potential lead molecules for the development of new anti-HIV drugs.
期刊介绍：
Current HIV Research covers all the latest and outstanding developments of HIV research by publishing original research, review articles and guest edited thematic issues. The novel pioneering work in the basic and clinical fields on all areas of HIV research covers: virus replication and gene expression, HIV assembly, virus-cell interaction, viral pathogenesis, epidemiology and transmission, anti-retroviral therapy and adherence, drug discovery, the latest developments in HIV/AIDS vaccines and animal models, mechanisms and interactions with AIDS related diseases, social and public health issues related to HIV disease, and prevention of viral infection. Periodically, the journal invites guest editors to devote an issue on a particular area of HIV research of great interest that increases our understanding of the virus and its complex interaction with the host.
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