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

IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of the Indian Chemical Society Pub Date : 2024-09-13 DOI:10.1016/j.jics.2024.101366
Dona Benny , Johanan Christian Prasana , M. Thirunavukkarasu , Jamal M. Khaled , S. Muthu
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引用次数: 0

摘要

对 N-叔丁氧羰基咪唑进行了计算研究,并与实验结果进行了比较。此外,还进行了体外检测研究。计算技术成本效益高,耗时少。以 B3LYP 为基础集的 DFT 技术对标题化合物进行了计算,得出了准确而有效的结果,因此在药物设计中具有重要意义。对几何形状进行了优化,并对详细的几何形状进行了傅立叶变换红外光谱(FT IR)和傅立叶变换拉曼光谱(FT RAMAN)分析。为了获得 N-叔丁氧羰基咪唑的电子特性,还进行了 UV、FMO、NLO 和 NBO 研究。利用不同的绿色溶剂,如水、DMSO 和 IEFPCM 溶解模型,以及气相进行了研究。对拓扑分析进行了 LOL、ELF、MEP 和 RDG 研究。为支持理论结果,还进行了傅立叶变换红外光谱、傅立叶变换拉曼光谱和紫外光谱等实验研究。为分析 N-叔丁氧羰基咪唑的生物活性,还进行了药物相似性和分子对接研究。结果表明,该化合物在治疗宫颈癌方面具有良好的潜力,而且无毒。此外,还对标题化合物进行了体外检测研究,并确定了其细胞毒性。
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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.
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来源期刊
CiteScore
3.50
自引率
7.70%
发文量
492
审稿时长
3-8 weeks
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.
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