Investigation on the Anticancer Activity of [6]-Gingerol of Zingiber officinale and its Structural Analogs against Skin Cancer.

IF 1.5 4区医学 Q4 CHEMISTRY, MEDICINAL

Current computer-aided drug design Pub Date : 2024-01-01 DOI:10.2174/1573409919666230418095105

Monisha Adikesavan, Praveena Athiraja, Monisha Baby Babu Divakar

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引用次数: 0

Abstract

Introduction: Skin cancer is the most common type of cancer caused by the uncontrolled growth of abnormal cells in the epidermis and the outermost skin layer.

Aim: This study aimed to study the anti-skin cancer potential of [6]-Gingerol and 21 related structural analogs using in vitro and in silico studies.

Methods: The ethanolic crude extract of the selected plant was subjected to phytochemical and GC-MS analysis to confirm the presence of the [6]-gingerol. The anticancer activity of the extract was evaluated by MTT (3-[4, 5-dimethylthiazol-2-y]-2, 5-diphenyl tetrazolium bromide) assay using the A431 human skin adenocarcinoma cell line.

Results: The GC-MS analysis confirmed the presence of [6]-Gingerol compound, and its promising cytotoxicity IC₅₀ was found at 81.46 ug/ml in the MTT assay. Furthermore, the in silico studies used [6]-Gingerol and 21 structural analogs collected from the PubChem database to investigate the anticancer potential and drug-likeliness properties. Skin cancer protein, DDX3X, was selected as a target that regulates all stages of RNA metabolism. It was docked with 22 compounds, including [6]-Gingerol and 21 structural analogs. The potent lead molecule was selected based on the lowest binding energy value.

Conclusion: Thus, the [6]-Gingerol and its structure analogs could be used as lead molecules against skin cancer and future drug development process.

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姜及其结构类似物对皮肤癌症的抗癌活性研究。

简介：皮肤癌症是最常见的癌症类型，由表皮和最外层的异常细胞生长失控引起。目的：本研究旨在通过体外和计算机研究来研究[6]-甘油和21种相关结构类似物的抗皮肤癌症潜力。方法：对所选植物的乙醇粗提取物进行植物化学和GC-MS分析，以确认[6]-姜酚的存在。使用A431人皮肤腺癌细胞系通过MTT（3-[4，5-二甲基噻唑-2-基]-2，5-二苯基四唑溴化物）测定来评价提取物的抗癌活性。结果：GC-MS分析证实了[6]-姜甾醇化合物的存在，MTT法检测其细胞毒性IC50为81.46μg/ml。此外，计算机研究使用了从PubChem数据库中收集的[6]-姜甾醇和21种结构类似物来研究抗癌潜力和药物相似性。选择皮肤癌症蛋白DDX3X作为调节RNA代谢所有阶段的靶点。它与22种化合物对接，包括[6]-姜甾醇和21种结构类似物。基于最低结合能值来选择有效的铅分子。结论：[6]-甘油及其结构类似物可作为抗皮肤癌症的先导分子，并可作为未来的药物开发过程。

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

Current computer-aided drug design 医学-计算机：跨学科应用

CiteScore

3.70

自引率

5.90%

发文量

审稿时长

>12 weeks

期刊介绍： Aims & Scope Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.