{"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}
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.