槟榔叶中羟基chavicol作为一种有前景的乳腺癌抑制剂的鉴定和验证——体外和硅分析

Q4 Pharmacology, Toxicology and Pharmaceutics

Current Enzyme Inhibition Pub Date : 2022-02-10 DOI:10.2174/1573408018666220210141311

Sangavi P, Langeswaran K, Sangeetha R

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引用次数: 3

摘要

通过体外和计算机研究鉴定有前景的癌症抑制剂。胡椒槟榔。L.是一种传统草药，用于治疗各种疾病。本研究旨在通过体外分析评价HC对MCF-7细胞系的抗癌作用。使用分子对接技术进行进一步的硅检查，以检测和配制HC的蛋白质-配体复合物。进行体外研究，使用MTT法和显微镜检查来确定MCF-7细胞的细胞活力和形态学破坏。在计算机上，使用虚拟筛选、对接、ADME、DFT分析、MMGBSA和分子动力学模拟进行仔细检查，以评估羟基查韦斯醇的稳定性。HC表现出突出的抗癌潜力，在MTT分析中具有剂量和时间依赖性模式，并通过MCF-7细胞的波动组织。亲核分析结果表明，所选的铅化合物复合物具有良好的稳定性和对靶向乳腺癌症蛋白的高效抑制剂。这项研究显然将HC视为一种潜在的替代抑制剂。

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Identification and validation of Hydroxychavicol from Betel leaf as a promising Breast cancer inhibitor - An in vitro and in silico analysis

Identification of promising Breast cancer inhibitors through in vitro and in silico studies. Piper betel. L. is a traditional herbal, used for varied ailments. The present investigationis designed to evaluate the anti-carcinogenic potency of HC against MCF-7 cell line using in vitroanalysis. Furtherin silicoexamination to detect and formulate protein-ligand complex of HC using Molecular Docking technique. In vitro study was conducted, using MTT assay and microscopic examinations to determine the cell viability and morphological demolitions on MCF-7 cells. In silico,scrutinizes were performed, using virtual screening, docking, ADME, DFT analysis, MMGBSA, and Molecular dynamic simulation to appraise hydroxychavicol stability. HC showed an outstanding anticancer potential, with dose and time dependant patterns in MTT assay and through the fluctuating organization of MCF-7 cells. Insilico analysis, results showed that the selected lead compound-complex exhibited good stability and a highly potent inhibitor to the target breast cancer protein. This study is evident to consider HC as an alternate potential inhibitor.

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来源期刊

Current Enzyme Inhibition Pharmacology, Toxicology and Pharmaceutics-Drug Discovery

CiteScore

1.30

自引率

0.00%

发文量

期刊介绍： Current Enzyme Inhibition aims to publish all the latest and outstanding developments in enzyme inhibition studies with regards to the mechanisms of inhibitory processes of enzymes, recognition of active sites, and the discovery of agonists and antagonists, leading to the design and development of new drugs of significant therapeutic value. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of enzymes that can be exploited for drug development. Current Enzyme Inhibition is an essential journal for every pharmaceutical and medicinal chemist who wishes to have up-to-date knowledge about each and every development in the study of enzyme inhibition.