Tetrabutylammonium iodide-catalyzed synthesis and anticancer screening of 2-thioxoimidazolidine-4,5-dione: a comparative theoretical and experimental approach

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry Pub Date : 2026-01-02 Epub Date: 2025-10-21 DOI:10.1080/17415993.2025.2574910

Nitin Srivastava , Amit K Chaturvedi , Anant Ram , Poonam Rawat , Ram Kishore , R. N. Singh , Devdutt Chaturvedi

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引用次数: 0

Abstract

Cancer is one of the leading global diseases responsible for morbidity and mortality of humankind. According to the WHO report, one in 5 people worldwide will develop cancer during their lifetime. So, there is a need for the development of new and effective chemotherapeutic drugs. This research reports an optimized, simple, effective, environment-friendly tetrabutylammonium iodide (TBAI) peddled synthetic protocol for 2–thioxoimidazolidine-4,5-diones (9a-9i) using readily available, less expensive, and least harmful chemicals at room temperature. The synthesized compounds were further studied for the mechanism of the apoptosis induced in HCT-15 (colon cancer), U87-MG (brain cancer) and HeLa (Cervical cancer) cells based on in-silico and in-vitro approaches. The computational study was conducted at the B3LYP/6-311G (d, p) basis set for analyzing molecular geometry, conformation, stability, and molecular electrostatics potential surface (MEPS). In silico study of the interactions of these compounds (9a-9i) and target proteins 5I9B, 6EB5, and 4DK5 of HeLa, HCT-15, and U87-MG, respectively, has been very promising in deactivating the protein synthesis in cancer cells. These compounds may further be developed as effective chemotherapeutics.

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四丁基碘化铵催化2-硫代咪唑烷-4,5-二酮的合成与抗癌筛选：理论与实验的比较

癌症是造成人类发病率和死亡率的主要全球性疾病之一。根据世界卫生组织的报告，全球五分之一的人会在一生中患上癌症。因此，有必要开发新的有效的化疗药物。本研究报告了一种优化、简单、有效、环保的四丁基碘化铵（TBAI）合成方案，该方案使用易于获得、价格较低、危害最小的室温化学物质合成2 -硫代咪唑烷-4,5-二酮（9a-9i）。基于硅内和体外方法进一步研究合成的化合物对HCT-15（结肠癌）、U87-MG（脑癌）和HeLa（宫颈癌）细胞诱导凋亡的机制。计算研究是在B3LYP/6-311G （d, p）基集上进行的，用于分析分子几何形状、构象、稳定性和分子静电势面（MEPS）。这些化合物（9a-9i）分别与HeLa、HCT-15和U87-MG的靶蛋白5I9B、6EB5和4DK5相互作用的计算机研究，在使癌细胞中蛋白质合成失活方面非常有希望。这些化合物可以进一步开发为有效的化疗药物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Sulfur Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

4.10

自引率

9.10%

发文量

审稿时长

6-12 weeks

期刊介绍： The Journal of Sulfur Chemistry is an international journal for the dissemination of scientific results in the rapidly expanding realm of sulfur chemistry. The journal publishes high quality reviews, full papers and communications in the following areas: organic and inorganic chemistry, industrial chemistry, materials and polymer chemistry, biological chemistry and interdisciplinary studies directly related to sulfur science. Papers outlining theoretical, physical, mechanistic or synthetic studies pertaining to sulfur chemistry are welcome. Hence the target audience is made up of academic and industrial chemists with peripheral or focused interests in sulfur chemistry. Manuscripts that truly define the aims of the journal include, but are not limited to, those that offer: a) innovative use of sulfur reagents; b) new synthetic approaches to sulfur-containing biomolecules, materials or organic and organometallic compounds; c) theoretical and physical studies that facilitate the understanding of sulfur structure, bonding or reactivity; d) catalytic, selective, synthetically useful or noteworthy transformations of sulfur containing molecules; e) industrial applications of sulfur chemistry; f) unique sulfur atom or molecule involvement in interfacial phenomena; g) descriptions of solid phase or combinatorial methods involving sulfur containing substrates. Submissions pertaining to related atoms such as selenium and tellurium are also welcome. Articles offering routine heterocycle formation through established reactions of sulfur containing substrates are outside the scope of the journal.