研究动态
Articles below are published ahead of final publication in an issue. Please cite articles in the following format: authors, (year), title, journal, DOI.

一种基于计算模拟研究和网络药理学方法来探索墙鞘蕊花(Tecteria coadunata(Wall.)C. Chr.)抗乳腺癌潜力的研究

An in-silico investigation and network pharmacology based approach to explore the anti-breast-cancer potential of Tecteria coadunata (Wall.) C. Chr.

发表日期:2023 Sep 01
作者: Shraddha Ram, Pallavi More-Adate, Amol A Tagalpallewar, Anil T Pawar, Shuchi Nagar, Akshay M Baheti
来源: ANTIOXIDANTS & REDOX SIGNALING

摘要:

细胞不受控制的增殖是癌症的常见定义。在肺癌之后,乳腺肿瘤是第二常见的癌症类型。多数乳腺癌细胞和健康乳腺细胞都有循环雌激素和孕激素的受体。为了促进癌细胞的发育和分裂,雌激素和孕激素会与受体结合,可能与生长因子(如癌基因和突变肿瘤抑制基因)相互促进。根据文献,Nerve knotweed(Tecteria coadunata)(Wall.)C. Chr. 具有抗癌、抗氧化和抗炎潜力。通过对该根状茎进行水醇提取,从 HR-LCMS 分析中共得到了 200 种植物化学物质。在本研究中,采用 Cytoscape 软件,进行网络药理学研究,探索了 Nerve knotweed(Tecteria coadunata)(Wall.)C. Chr. 的合理性,使用了不同的数据库。网络揭示了生物活性物质与其靶点的相互作用,并与多种疾病,特别是乳腺癌的相关性。Nerve knotweed(Tecteria coadunata)(Wall.)C. Chr. 与多种基因呈现出新的关系,并在不同类型的乳腺癌中应用。进一步的基因本体论研究显示,关键靶点为 TP53、BRCA2、PGR 和 CHEK2。此外,信号通路也得到了丰富。使用 Flex-X 软件进行了分子对接研究,并验证了它们与关键靶点的最高结合亲和力,其中包括 Dopaxanthin、Dantrolene 和 Orotidin。另外,药动学分析表明,所有前三个引物化合物都符合 Lipinski 规则(三原则),不会影响生物利用度,并具有最小毒性。Ramaswamy H. Sarma传达。
Uncontrolled cell proliferation is a common definition of cancer. After lung carcinoma, breast neoplasm is the second-most prevalent kind of cancer. The majority of breast cancer cells and healthy breast cells both have receptors for circulating oestrogen and progesterone. In order to promote the development and division of cancer cells, oestrogen and progesterone bind to the receptors and may collaborate with growth factors (such as oncogenes and mutant tumour suppressor genes). As per the literature, Tecteria coadunata (Wall.) C. Chr. has anticancer, antioxidant and anti-inflammatory potential. After the hydroalcoholic extraction of this rhizome, total of 200 phytochemicals were retrieved from HR-LCMS analysis. In this current study, Network pharmacology was carried out to explore the rationale of Tecteria coadunata (Wall.) C. Chr. by using different database using Cytoscape software. The network depicted the interaction of Bioactives with their targets and their association with several disease, especially breast cancer. Tecteria coadunata (Wall.) C. Chr. has offered new relationship with variety of genes and its applications in different types of breast cancers. Further Gene Ontology was carried out and it showed key targets were TP53, BRCA2, PGR and CHEK 2. Further Signalling pathways were also enriched. Flex-X software was used for molecular docking studies, and it verified that Dopaxanthin, Dantrolene and Orotidin shows the highest binding affinities with key targets. Additionally, Pharmacokinetic analysis revealed that all top three lead compounds which follows the Lipinski Rule (Rule of three) without interrupting the conditions of bioavailability with minimal toxicity.Communicated by Ramaswamy H. Sarma.