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从系统角度揭示[具体药物或物质]抗哮喘的潜在机制:一项网络药理学和分子对接研究

Revealing the Underlying Mechanism of against Asthma from a Systematic Perspective: A Network Pharmacology and Molecular Docking Study.

作者信息

Alnusaire Taghreed S, Qasim Sumera, Al-Sanea Mohammad M, Hendawy Omnia, Uttra Ambreen Malik, Ahmed Shaimaa R

机构信息

Biology Department, College of Science, Jouf University, Sakaka 72341, Saudi Arabia.

Department of Pharmacology, College of Pharmacy, Jouf University, Sakaka 72341, Saudi Arabia.

出版信息

Life (Basel). 2023 Feb 1;13(2):411. doi: 10.3390/life13020411.

Abstract

(AN) has long been used as a folk cure for asthma, but little is known about how AN could possibly modulate this disease. Thus, an in-silico molecular mechanism for AN's anti-asthmatic action was elucidated utilizing network pharmacology and molecular docking techniques. DPED, PubChem, Binding DB, DisGeNET, DAVID, and STRING were a few databases used to collect network data. MOE 2015.10 software was used for molecular docking. Out of 51 searched compounds of AN, eighteen compounds interacted with human target genes, a total of 189 compounds-related genes, and 2096 asthma-related genes were found in public databases, with 80 overlapping genes between them. AKT1, EGFR, VEGFA, and HSP90AB were the hub genes, whereas quercetin and apigenin were the most active components. p13AKT and MAPK signaling pathways were found to be the primary target of AN. Outcomes of network pharmacology and molecular docking predicted that AN might exert its anti-asthmatic effect probably by altering the p13AKT and MAPK signaling pathway.

摘要

(AN)长期以来一直被用作治疗哮喘的民间疗法,但对于AN如何调节这种疾病却知之甚少。因此,利用网络药理学和分子对接技术阐明了AN抗哮喘作用的计算机模拟分子机制。DPED、PubChem、Binding DB、DisGeNET、DAVID和STRING是用于收集网络数据的一些数据库。使用MOE 2015.10软件进行分子对接。在搜索的51种AN化合物中,有18种化合物与人类靶基因相互作用,在公共数据库中总共发现了189种化合物相关基因和2096种哮喘相关基因,它们之间有80个重叠基因。AKT1、EGFR、VEGFA和HSP90AB是核心基因,而槲皮素和芹菜素是最活跃的成分。发现p13AKT和MAPK信号通路是AN的主要靶点。网络药理学和分子对接的结果预测,AN可能通过改变p13AKT和MAPK信号通路发挥其抗哮喘作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f10d/9966740/77323591cd55/life-13-00411-g001.jpg

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