{"title":"合成异恶唑衍生物的结构、光谱、抗菌和抗癌研究","authors":"Elif Güney, K. Sayın","doi":"10.33435/tcandtc.1270359","DOIUrl":null,"url":null,"abstract":"Cancer is one of the most important diseases threatening human health today, and gastric cancer is among the top five in terms of mortality rate. Synthesized eight isoxazole derivatives were investigated in this study as computationally. Structural properties of them were examined in detail and chemical/electronic properties of these compounds are investigated using contour plot of HOMO/LUMO and molecular electrostatic potential (MEP) map. Anticancer properties of these compounds are investigated using molecular docking calculations against H. Pylori and VEGFR2. Additionally, the pharmacokinetics and pharmacology properties are investigated using ADME and p450 analyses Finally, it was found that compound 5a is the best inhibitor candidate.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives\",\"authors\":\"Elif Güney, K. Sayın\",\"doi\":\"10.33435/tcandtc.1270359\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Cancer is one of the most important diseases threatening human health today, and gastric cancer is among the top five in terms of mortality rate. Synthesized eight isoxazole derivatives were investigated in this study as computationally. Structural properties of them were examined in detail and chemical/electronic properties of these compounds are investigated using contour plot of HOMO/LUMO and molecular electrostatic potential (MEP) map. Anticancer properties of these compounds are investigated using molecular docking calculations against H. Pylori and VEGFR2. Additionally, the pharmacokinetics and pharmacology properties are investigated using ADME and p450 analyses Finally, it was found that compound 5a is the best inhibitor candidate.\",\"PeriodicalId\":36025,\"journal\":{\"name\":\"Turkish Computational and Theoretical Chemistry\",\"volume\":\"1 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Turkish Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.33435/tcandtc.1270359\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Biochemistry, Genetics and Molecular Biology\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Turkish Computational and Theoretical Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.33435/tcandtc.1270359","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}
Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives
Cancer is one of the most important diseases threatening human health today, and gastric cancer is among the top five in terms of mortality rate. Synthesized eight isoxazole derivatives were investigated in this study as computationally. Structural properties of them were examined in detail and chemical/electronic properties of these compounds are investigated using contour plot of HOMO/LUMO and molecular electrostatic potential (MEP) map. Anticancer properties of these compounds are investigated using molecular docking calculations against H. Pylori and VEGFR2. Additionally, the pharmacokinetics and pharmacology properties are investigated using ADME and p450 analyses Finally, it was found that compound 5a is the best inhibitor candidate.
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