{"title":"通过综合计算和实验方法设计、合成新型 N-[5-(1,3,4,5-四羟基环己基)-1,3,4-噻二唑-2-基]苯甲酰胺类似物并对其进行抗癌评估","authors":"Sujaritha Jayaraj, K. Hemalatha","doi":"10.1186/s43094-024-00721-2","DOIUrl":null,"url":null,"abstract":"<div><h3>Background</h3><p>The main aim of the current study is to develop, synthesize, in silico, in vitro and in vivo potentials of N-[5-(1,3,4,5-tetrahydroxycyclohexyl)-1,3,4-thiadiazole-2-yl] benzamide derivatives for a possible anticancer drug to improve their efficiency and selectivity against cancer cells, computational approaches aided in the rational design of these chemicals. Spectroscopic methods verified the chemical structures of the target compounds. The structures of the synthesized analogs were determined by elemental analysis, IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR and MS. Structure shows the presence of 1,3,4, thiadiazole also responsible for anticancer activity. The 10 analogs were synthesized and showed encouraging anticancer efficacy in preliminary biological evaluation, suggesting they might be suitable lead candidates for more optimization and preclinical exploration.</p><h3>Result</h3><p>N-[5-(1,3,4,5-tetrahydroxycyclohexyl)-1,3,4-thiadiazole-2-yl] benzamide derivatives were synthesized (<b>5a-5j)</b> showed an optimum IC<sub>50</sub> value in in vitro activity by SRB assay using MCF-7 as a strain, and the few selected analogs <b>5b,5 g</b> & <b>5 h</b> were subjected for in vivo anticancer activity by DMBA induction of tumors in mice.</p><h3>Conclusion</h3><p>Through a computational and experimental approach, this study results a way for newer derivatives for the class of anticancer drugs.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"10 1","pages":""},"PeriodicalIF":3.4000,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-024-00721-2","citationCount":"0","resultStr":"{\"title\":\"Design, synthesis, and anticancer evaluation of novel N-[5-(1,3,4,5-tetrahydroxycyclohexyl)-1,3,4-thiadiazole-2-yl] benzamide analogues through integrated computational and experimental approaches\",\"authors\":\"Sujaritha Jayaraj, K. 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引用次数: 0
摘要
研究背景 本研究的主要目的是开发、合成 N-[5-(1,3,4,5-四羟基环己基)-1,3,4-噻二唑-2-基]苯甲酰胺衍生物,并对其进行硅学、体外和体内潜力分析,以提高其作为抗癌药物的效率和对癌细胞的选择性。光谱方法验证了目标化合物的化学结构。通过元素分析、红外光谱、1H NMR、13C NMR 和 MS 确定了合成类似物的结构。结构显示,1,3,4,噻二唑也具有抗癌活性。合成出的 10 种类似物在初步生物学评价中显示出令人鼓舞的抗癌功效,表明它们可能是进行更多优化和临床前研究的合适候选先导化合物。结果合成的 N-[5-(1,3,4,5-四羟基环己基)-1,3,4-噻二唑-2-基]苯甲酰胺衍生物(5a-5j)以 MCF-7 为菌株,通过 SRB 试验显示出最佳的体外活性 IC50 值,并通过 DMBA 诱导小鼠肿瘤,对筛选出的几个类似物 5b、5 g & 5 h 进行了体内抗癌活性试验。结论通过计算和实验方法,本研究为抗癌药物的新衍生物开辟了一条途径。
Design, synthesis, and anticancer evaluation of novel N-[5-(1,3,4,5-tetrahydroxycyclohexyl)-1,3,4-thiadiazole-2-yl] benzamide analogues through integrated computational and experimental approaches
Background
The main aim of the current study is to develop, synthesize, in silico, in vitro and in vivo potentials of N-[5-(1,3,4,5-tetrahydroxycyclohexyl)-1,3,4-thiadiazole-2-yl] benzamide derivatives for a possible anticancer drug to improve their efficiency and selectivity against cancer cells, computational approaches aided in the rational design of these chemicals. Spectroscopic methods verified the chemical structures of the target compounds. The structures of the synthesized analogs were determined by elemental analysis, IR, 1H NMR, 13C NMR and MS. Structure shows the presence of 1,3,4, thiadiazole also responsible for anticancer activity. The 10 analogs were synthesized and showed encouraging anticancer efficacy in preliminary biological evaluation, suggesting they might be suitable lead candidates for more optimization and preclinical exploration.
Result
N-[5-(1,3,4,5-tetrahydroxycyclohexyl)-1,3,4-thiadiazole-2-yl] benzamide derivatives were synthesized (5a-5j) showed an optimum IC50 value in in vitro activity by SRB assay using MCF-7 as a strain, and the few selected analogs 5b,5 g & 5 h were subjected for in vivo anticancer activity by DMBA induction of tumors in mice.
Conclusion
Through a computational and experimental approach, this study results a way for newer derivatives for the class of anticancer drugs.
期刊介绍:
Future Journal of Pharmaceutical Sciences (FJPS) is the official journal of the Future University in Egypt. It is a peer-reviewed, open access journal which publishes original research articles, review articles and case studies on all aspects of pharmaceutical sciences and technologies, pharmacy practice and related clinical aspects, and pharmacy education. The journal publishes articles covering developments in drug absorption and metabolism, pharmacokinetics and dynamics, drug delivery systems, drug targeting and nano-technology. It also covers development of new systems, methods and techniques in pharmacy education and practice. The scope of the journal also extends to cover advancements in toxicology, cell and molecular biology, biomedical research, clinical and pharmaceutical microbiology, pharmaceutical biotechnology, medicinal chemistry, phytochemistry and nutraceuticals.