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基于网络药理学和分子对接技术鉴定 中用于治疗炎症的潜在植物化合物

Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from in the Treatment of Inflammation.

作者信息

Obaidullah Ahmad J, Alanazi Mohammed M, Alsaif Nawaf A, Alanazi Ashwag S, Albassam Hussam, Az Alanazi, Alwassil Osama I, Alqahtani Ali M, Tareq Abu Montakim

机构信息

Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.

Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint Abdulrahman University, Riyadh 84428, Saudi Arabia.

出版信息

Evid Based Complement Alternat Med. 2022 Jan 31;2022:8037488. doi: 10.1155/2022/8037488. eCollection 2022.

DOI:10.1155/2022/8037488
PMID:35140801
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8820870/
Abstract

The methanolic extract of stem was examined for anti-inflammatory activities following network pharmacology analysis and molecular docking study. Based on gas chromatography-mass spectrometry (GC-MS) analysis, 49 compounds were identified from the methanolic extract of stem. A network pharmacology analysis was conducted against the identified compounds, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis and Gene Ontology analysis of biological processes and molecular functions were performed. Six proteins (IL1R1, IRAK4, MYD88, TIRAP, TLR4, and TRAF6) were identified from the KEGG pathway analysis and subjected to molecular docking study. Additionally, six best ligand efficiency compounds and positive control (aspirin) from each protein were evaluated for their stability using the molecular dynamics simulation study. Our study suggested that IL1R1, IRAK4, MYD88, TIRAP, TLR4, and TRAF6 proteins may be targeted by compounds in the methanolic extract of stem to provide anti-inflammatory effects.

摘要

在进行网络药理学分析和分子对接研究后，对茎的甲醇提取物进行了抗炎活性检测。基于气相色谱-质谱（GC-MS）分析，从茎的甲醇提取物中鉴定出49种化合物。针对鉴定出的化合物进行了网络药理学分析，并对京都基因与基因组百科全书（KEGG）通路进行了分析，还对生物过程和分子功能进行了基因本体分析。通过KEGG通路分析鉴定出六种蛋白质（IL1R1、IRAK4、MYD88、TIRAP、TLR4和TRAF6），并对其进行分子对接研究。此外，使用分子动力学模拟研究评估了每种蛋白质的六种最佳配体效率化合物和阳性对照（阿司匹林）的稳定性。我们的研究表明，茎甲醇提取物中的化合物可能作用于IL1R1、IRAK4、MYD88、TIRAP、TLR4和TRAF6蛋白质，从而发挥抗炎作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/5d14057867a0/ECAM2022-8037488.007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/00c87023f884/ECAM2022-8037488.001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/98fcc2787a68/ECAM2022-8037488.002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/87af998623ab/ECAM2022-8037488.003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/7b1066e04848/ECAM2022-8037488.004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/440d7be1a45e/ECAM2022-8037488.005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/d8814cd87c83/ECAM2022-8037488.006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/5d14057867a0/ECAM2022-8037488.007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/00c87023f884/ECAM2022-8037488.001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/98fcc2787a68/ECAM2022-8037488.002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/87af998623ab/ECAM2022-8037488.003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/7b1066e04848/ECAM2022-8037488.004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/440d7be1a45e/ECAM2022-8037488.005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/d8814cd87c83/ECAM2022-8037488.006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0cb/8820870/5d14057867a0/ECAM2022-8037488.007.jpg

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