{"title":"新型取代咪唑衍生物的设计、合成:细胞毒性和分子对接研究","authors":"Prasad Chennamsetti , Kishan Chevula , Nagesh Patnam , Vishnu Thumma , Vijjulatha Manga","doi":"10.1016/j.cdc.2023.101061","DOIUrl":null,"url":null,"abstract":"<div><p>A novel series of 5-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-(substituted phenyl)-1<em>H</em>-imidazole derivatives <strong>3(a-m)</strong> were synthesized by one pot synthesis of diketone, aldehyde and ammonium acetate. The structures of novel compounds were established by interpretation of IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR and Mass spectral data. Evaluated their <em>invitro</em> anticancer activity against human cervical cancer HeLa cell line by MTT assay using <em>Cisplatin</em> as standard reference drug. Compounds <strong>3e</strong> (R<sub>3</sub> = 4-cyanophenoxy), <strong>3c</strong> (R<sub>3</sub> = 2-nitrophenoxy) and 3 g (R<sub>2</sub> = 4-nitrophenoxy & R<sub>3</sub> = methoxy) exhibited outstanding activity against the HeLa cell line with IC<sub>50</sub> value of <strong>2.7</strong> <strong>±</strong> <strong>0.4351 μM, 4.824</strong> <strong>±</strong> <strong>0.8869 μM</strong> and <strong>6.877</strong> <strong>±</strong> <strong>0.6042 μM</strong> respectively, compared to <em>Cisplatin</em> IC<sub>50</sub> value of <strong>7.06</strong> <strong>±</strong> <strong>0.36 μM</strong>. Molecular docking simulations were performed against the crystal epidermal growth factor receptor ensued the best docking scores and thought-provoking binding interactions compared to co-crystalized ligand <em>Erlotinib</em>.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101061"},"PeriodicalIF":2.2180,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Design, synthesis of novel substituted imidazole derivatives: Cytotoxicity and molecular docking studies\",\"authors\":\"Prasad Chennamsetti , Kishan Chevula , Nagesh Patnam , Vishnu Thumma , Vijjulatha Manga\",\"doi\":\"10.1016/j.cdc.2023.101061\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A novel series of 5-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-(substituted phenyl)-1<em>H</em>-imidazole derivatives <strong>3(a-m)</strong> were synthesized by one pot synthesis of diketone, aldehyde and ammonium acetate. The structures of novel compounds were established by interpretation of IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR and Mass spectral data. Evaluated their <em>invitro</em> anticancer activity against human cervical cancer HeLa cell line by MTT assay using <em>Cisplatin</em> as standard reference drug. Compounds <strong>3e</strong> (R<sub>3</sub> = 4-cyanophenoxy), <strong>3c</strong> (R<sub>3</sub> = 2-nitrophenoxy) and 3 g (R<sub>2</sub> = 4-nitrophenoxy & R<sub>3</sub> = methoxy) exhibited outstanding activity against the HeLa cell line with IC<sub>50</sub> value of <strong>2.7</strong> <strong>±</strong> <strong>0.4351 μM, 4.824</strong> <strong>±</strong> <strong>0.8869 μM</strong> and <strong>6.877</strong> <strong>±</strong> <strong>0.6042 μM</strong> respectively, compared to <em>Cisplatin</em> IC<sub>50</sub> value of <strong>7.06</strong> <strong>±</strong> <strong>0.36 μM</strong>. Molecular docking simulations were performed against the crystal epidermal growth factor receptor ensued the best docking scores and thought-provoking binding interactions compared to co-crystalized ligand <em>Erlotinib</em>.</p></div>\",\"PeriodicalId\":269,\"journal\":{\"name\":\"Chemical Data Collections\",\"volume\":\"47 \",\"pages\":\"Article 101061\"},\"PeriodicalIF\":2.2180,\"publicationDate\":\"2023-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Data Collections\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2405830023000721\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Data Collections","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2405830023000721","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
Design, synthesis of novel substituted imidazole derivatives: Cytotoxicity and molecular docking studies
A novel series of 5-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-(substituted phenyl)-1H-imidazole derivatives 3(a-m) were synthesized by one pot synthesis of diketone, aldehyde and ammonium acetate. The structures of novel compounds were established by interpretation of IR, 1H NMR, 13C NMR and Mass spectral data. Evaluated their invitro anticancer activity against human cervical cancer HeLa cell line by MTT assay using Cisplatin as standard reference drug. Compounds 3e (R3 = 4-cyanophenoxy), 3c (R3 = 2-nitrophenoxy) and 3 g (R2 = 4-nitrophenoxy & R3 = methoxy) exhibited outstanding activity against the HeLa cell line with IC50 value of 2.7±0.4351 μM, 4.824±0.8869 μM and 6.877±0.6042 μM respectively, compared to Cisplatin IC50 value of 7.06±0.36 μM. Molecular docking simulations were performed against the crystal epidermal growth factor receptor ensued the best docking scores and thought-provoking binding interactions compared to co-crystalized ligand Erlotinib.
期刊介绍：
Chemical Data Collections (CDC) provides a publication outlet for the increasing need to make research material and data easy to share and re-use. Publication of research data with CDC will allow scientists to: -Make their data easy to find and access -Benefit from the fast publication process -Contribute to proper data citation and attribution -Publish their intermediate and null/negative results -Receive recognition for the work that does not fit traditional article format. The research data will be published as ''data articles'' that support fast and easy submission and quick peer-review processes. Data articles introduced by CDC are short self-contained publications about research materials and data. They must provide the scientific context of the described work and contain the following elements: a title, list of authors (plus affiliations), abstract, keywords, graphical abstract, metadata table, main text and at least three references. The journal welcomes submissions focusing on (but not limited to) the following categories of research output: spectral data, syntheses, crystallographic data, computational simulations, molecular dynamics and models, physicochemical data, etc.
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