{"title":"N-叔丁氧羰基咪唑的体外细胞毒性活性(MTT 试验)、实验光谱研究、量子计算、溶剂性能和生物学评价","authors":"","doi":"10.1016/j.jics.2024.101366","DOIUrl":null,"url":null,"abstract":"<div><div>N-<em>tert</em>-Butoxy carbonyl imidazole is investigated computationally and compared with experimental results. Also, vitro assay studies are done. Computational techniques are cost effective and less time-consuming process. DFT techniques with basis set B3LYP are executed on the title compound which gives accurate and efficient results thus significant in drug design. Optimized geometry is developed and for detailed geometry FT IR, FT RAMAN are done. UV, FMO, NLO, NBO are the studies carried out to get electronic properties of N-<em>tert</em>-Butoxy carbonyl imidazole. Studies with Different green solvents such as water, DMSO with IEFPCM solvation model are carried out along with gas phase. LOL, ELF, MEP and RDG studies are done for topological analysis. Experimental studies such as <span>FT</span> IR, <span>FT</span> RAMAN, <span>UV</span> were done in supporting theoretical results. Drug likeness, Molecular docking studies are done in analyzing biological activity of N-<em>tert</em>-Butoxy carbonyl imidazole. Results suggests that this compound has a good potential in treating cervical cancer and nontoxic in nature. Also, vitro assay studies are done on the title compound and cytotoxicity has been identified.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2000,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole\",\"authors\":\"\",\"doi\":\"10.1016/j.jics.2024.101366\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>N-<em>tert</em>-Butoxy carbonyl imidazole is investigated computationally and compared with experimental results. Also, vitro assay studies are done. Computational techniques are cost effective and less time-consuming process. DFT techniques with basis set B3LYP are executed on the title compound which gives accurate and efficient results thus significant in drug design. Optimized geometry is developed and for detailed geometry FT IR, FT RAMAN are done. UV, FMO, NLO, NBO are the studies carried out to get electronic properties of N-<em>tert</em>-Butoxy carbonyl imidazole. Studies with Different green solvents such as water, DMSO with IEFPCM solvation model are carried out along with gas phase. LOL, ELF, MEP and RDG studies are done for topological analysis. Experimental studies such as <span>FT</span> IR, <span>FT</span> RAMAN, <span>UV</span> were done in supporting theoretical results. Drug likeness, Molecular docking studies are done in analyzing biological activity of N-<em>tert</em>-Butoxy carbonyl imidazole. Results suggests that this compound has a good potential in treating cervical cancer and nontoxic in nature. Also, vitro assay studies are done on the title compound and cytotoxicity has been identified.</div></div>\",\"PeriodicalId\":17276,\"journal\":{\"name\":\"Journal of the Indian Chemical Society\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.2000,\"publicationDate\":\"2024-09-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Indian Chemical Society\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0019452224002462\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Indian Chemical Society","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0019452224002462","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole
N-tert-Butoxy carbonyl imidazole is investigated computationally and compared with experimental results. Also, vitro assay studies are done. Computational techniques are cost effective and less time-consuming process. DFT techniques with basis set B3LYP are executed on the title compound which gives accurate and efficient results thus significant in drug design. Optimized geometry is developed and for detailed geometry FT IR, FT RAMAN are done. UV, FMO, NLO, NBO are the studies carried out to get electronic properties of N-tert-Butoxy carbonyl imidazole. Studies with Different green solvents such as water, DMSO with IEFPCM solvation model are carried out along with gas phase. LOL, ELF, MEP and RDG studies are done for topological analysis. Experimental studies such as FT IR, FT RAMAN, UV were done in supporting theoretical results. Drug likeness, Molecular docking studies are done in analyzing biological activity of N-tert-Butoxy carbonyl imidazole. Results suggests that this compound has a good potential in treating cervical cancer and nontoxic in nature. Also, vitro assay studies are done on the title compound and cytotoxicity has been identified.
期刊介绍:
The Journal of the Indian Chemical Society publishes original, fundamental, theorical, experimental research work of highest quality in all areas of chemistry, biochemistry, medicinal chemistry, electrochemistry, agrochemistry, chemical engineering and technology, food chemistry, environmental chemistry, etc.