Anticancer Efficacy and Metabolomic Profiling of Punica granatum Leaf Extracts: In vitro and In silico Approaches.

IF 3 4区医学 Q3 CHEMISTRY, MEDICINAL

Anti-cancer agents in medicinal chemistry Pub Date : 2025-08-06 DOI:10.2174/0118715206374500250728064151

Mital Kaneria, Kalpna Rakholiya, Disha Patel, Margi Patel, Mohd Abul Kalam, Rabbani Syed, Vijay G Sambad, Drashti B Padariya, Ankit Faldu, Dipak Kumar Sahoo, Ashish Patel

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引用次数: 0

Abstract

Introduction: Current research focuses on identifying and analyzing bioactive metabolites with significant therapeutic properties derived from Punic granatum L. (Pomegranate) leaves.

Methods: The biological potential of these metabolites was evaluated through anticancer activity. In contrast, LC-QTOF-MS and GC-QTOF-MS methods were used to profile the metabolites. In silico molecular docking was performed using various online and offline tools to validate the active metabolites.

Results: PAC exhibited significant anticancer activity. The identified metabolites were screened, and 40 compounds from different categories were chosen for further in silico interaction studies.

Discussion: The molecular docking analysis discovered lead molecules that exhibited promising binding energy scores, efficiency, and stable modulation with specific protein domains. However, clinical trials are required for the applications of the lead molecules in the design of anticancer drugs.

Conclusion: The findings from both in vitro and in silico analyses support the notion that the P. granatum Acetone Extract (PAC) is an excellent source of potential metabolites with therapeutic properties. According to the findings, this research enhances the treatment of human breast cancer and validates several plant traditions for their numerous benefits.

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石榴叶提取物的抗癌功效和代谢组学分析：体外和计算机方法。

简介：目前的研究重点是鉴定和分析石榴叶中具有显著治疗作用的生物活性代谢物。方法：通过抗癌活性评价这些代谢物的生物学潜力。相反，采用LC-QTOF-MS和GC-QTOF-MS方法分析代谢物。利用各种在线和离线工具进行硅分子对接，以验证活性代谢物。结果：PAC具有明显的抗癌活性。对鉴定的代谢物进行筛选，并从不同类别中选择40种化合物进行进一步的硅相互作用研究。讨论：分子对接分析发现铅分子表现出有希望的结合能评分、效率和与特定蛋白质结构域的稳定调节。然而，先导分子在抗癌药物设计中的应用还需要进行临床试验。结论：体外和计算机分析的结果支持granatum丙酮提取物（PAC）是具有治疗特性的潜在代谢物的极好来源。根据研究结果，这项研究加强了对人类乳腺癌的治疗，并证实了几种植物传统的众多益处。

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

Anti-cancer agents in medicinal chemistry ONCOLOGY-CHEMISTRY, MEDICINAL

CiteScore

5.10

自引率

3.60%

发文量

323

审稿时长

4-8 weeks

期刊介绍： Formerly: Current Medicinal Chemistry - Anti-Cancer Agents. Anti-Cancer Agents in Medicinal Chemistry aims to cover all the latest and outstanding developments in medicinal chemistry and rational drug design for the discovery of anti-cancer agents. Each issue contains a series of timely in-depth reviews and guest edited issues written by leaders in the field covering a range of current topics in cancer medicinal chemistry. The journal only considers high quality research papers for publication. Anti-Cancer Agents in Medicinal Chemistry is an essential journal for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important developments in cancer drug discovery.