{"title":"密天牛叶中抗炎活性化合物的鉴定:硅化研究。","authors":"Ihsanul Arief, Erwan Kurnianto","doi":"10.29303/aca.v5i2.139","DOIUrl":null,"url":null,"abstract":"The study aims to identify the most responsible compound for the antiinflammation activity from Mitragyna speciosa leaves. Seventeen compounds previously reported to have been isolated from the leave were virtually screened against human 5-lipoxygenase protein and analyzed according to their binding energies. The native ligand used was arachidonic acid, and mitragynine was found to be the strongest binding compound (Pubchem ID: 3034396). In addition, ADMET profiling shows that mitragynine was not violating Lipinski’s rule of five and was not toxic.","PeriodicalId":7071,"journal":{"name":"Acta Chimica Asiana","volume":"243 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2022-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Identification of Active Compound from Mitragyna speciosa Leave as Antiinflammation Agent: In Silico Study.\",\"authors\":\"Ihsanul Arief, Erwan Kurnianto\",\"doi\":\"10.29303/aca.v5i2.139\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The study aims to identify the most responsible compound for the antiinflammation activity from Mitragyna speciosa leaves. Seventeen compounds previously reported to have been isolated from the leave were virtually screened against human 5-lipoxygenase protein and analyzed according to their binding energies. The native ligand used was arachidonic acid, and mitragynine was found to be the strongest binding compound (Pubchem ID: 3034396). In addition, ADMET profiling shows that mitragynine was not violating Lipinski’s rule of five and was not toxic.\",\"PeriodicalId\":7071,\"journal\":{\"name\":\"Acta Chimica Asiana\",\"volume\":\"243 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-12-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Chimica Asiana\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.29303/aca.v5i2.139\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Chimica Asiana","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.29303/aca.v5i2.139","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Identification of Active Compound from Mitragyna speciosa Leave as Antiinflammation Agent: In Silico Study.
The study aims to identify the most responsible compound for the antiinflammation activity from Mitragyna speciosa leaves. Seventeen compounds previously reported to have been isolated from the leave were virtually screened against human 5-lipoxygenase protein and analyzed according to their binding energies. The native ligand used was arachidonic acid, and mitragynine was found to be the strongest binding compound (Pubchem ID: 3034396). In addition, ADMET profiling shows that mitragynine was not violating Lipinski’s rule of five and was not toxic.
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