{"title":"一些生物活性肉桂酰腙的计算机辅助药物设计方法,作为COX-2选择性抑制剂的硅和对接研究","authors":"B. Banu, G. Rajitha, K. Bharathi","doi":"10.4172/2155-952X.1000240","DOIUrl":null,"url":null,"abstract":"Recently structural analogue-based drug discovery has become an important tool for designing more potent drugs. This study uses SAR, pharmacophore study and structural analogue-based novel drugs to design selective inhibitor molecules using internet-based tools. Substituted acyl hydrazones are known for wide variety of biological activities, such as analgesic, anti–inflammatory, anti-microbial, anti-convulsant, anti-platelet, anti-tubercular, antiviral, schistomiasis and anti-tumoral activities. In the last decade several cinnamic acid derivatives were reported as potent lipoxygenase inhibitors, antioxidants and anti-inflammatory agents. We found it interesting to combine these particular molecules and design cinnamoyl hydrazones, a series of N-[(1E)-2-substituted phenyl-1-{N'-[(1E)-phenyl methylidene] hydrazine carbonyl} eth-1-en-1-yl] benzamides. The designed compounds were predicted for their drug likeness and oral bioavailability. Selected compounds were docked with COX-2 enzyme and found that they were showing similar interactions as that of SC-558, 1000 time selective standard COX-2 inhibitor.","PeriodicalId":15156,"journal":{"name":"Journal of biotechnology & biomaterials","volume":"17 1","pages":"1-8"},"PeriodicalIF":0.0000,"publicationDate":"2016-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":"{\"title\":\"An Approach to Computer Aided Drug Design of some Bioactive Cinnamoyl Hydrazones, In Silico and Docking Studies as Possible COX-2 Selective Inhibitors\",\"authors\":\"B. Banu, G. Rajitha, K. Bharathi\",\"doi\":\"10.4172/2155-952X.1000240\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Recently structural analogue-based drug discovery has become an important tool for designing more potent drugs. This study uses SAR, pharmacophore study and structural analogue-based novel drugs to design selective inhibitor molecules using internet-based tools. Substituted acyl hydrazones are known for wide variety of biological activities, such as analgesic, anti–inflammatory, anti-microbial, anti-convulsant, anti-platelet, anti-tubercular, antiviral, schistomiasis and anti-tumoral activities. In the last decade several cinnamic acid derivatives were reported as potent lipoxygenase inhibitors, antioxidants and anti-inflammatory agents. We found it interesting to combine these particular molecules and design cinnamoyl hydrazones, a series of N-[(1E)-2-substituted phenyl-1-{N'-[(1E)-phenyl methylidene] hydrazine carbonyl} eth-1-en-1-yl] benzamides. The designed compounds were predicted for their drug likeness and oral bioavailability. Selected compounds were docked with COX-2 enzyme and found that they were showing similar interactions as that of SC-558, 1000 time selective standard COX-2 inhibitor.\",\"PeriodicalId\":15156,\"journal\":{\"name\":\"Journal of biotechnology & biomaterials\",\"volume\":\"17 1\",\"pages\":\"1-8\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2016-08-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of biotechnology & biomaterials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.4172/2155-952X.1000240\",\"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 biotechnology & biomaterials","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4172/2155-952X.1000240","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
An Approach to Computer Aided Drug Design of some Bioactive Cinnamoyl Hydrazones, In Silico and Docking Studies as Possible COX-2 Selective Inhibitors
Recently structural analogue-based drug discovery has become an important tool for designing more potent drugs. This study uses SAR, pharmacophore study and structural analogue-based novel drugs to design selective inhibitor molecules using internet-based tools. Substituted acyl hydrazones are known for wide variety of biological activities, such as analgesic, anti–inflammatory, anti-microbial, anti-convulsant, anti-platelet, anti-tubercular, antiviral, schistomiasis and anti-tumoral activities. In the last decade several cinnamic acid derivatives were reported as potent lipoxygenase inhibitors, antioxidants and anti-inflammatory agents. We found it interesting to combine these particular molecules and design cinnamoyl hydrazones, a series of N-[(1E)-2-substituted phenyl-1-{N'-[(1E)-phenyl methylidene] hydrazine carbonyl} eth-1-en-1-yl] benzamides. The designed compounds were predicted for their drug likeness and oral bioavailability. Selected compounds were docked with COX-2 enzyme and found that they were showing similar interactions as that of SC-558, 1000 time selective standard COX-2 inhibitor.