DECODING THE THERAPEUTIC POTENTIAL OF EMPON-EMPON: A BIOINFORMATICS EXPEDITION UNRAVELING MECHANISMS AGAINST COVID-19 AND ATHEROSCLEROSIS

International Journal of Applied Pharmaceutics Pub Date : 2024-03-07 DOI:10.22159/ijap.2024v16i2.50128

Nur Hasanah, F. Saputri, A. Bustamam, Vannajan SANGHIRAN LEE, Arry Yanuar

{"title":"DECODING THE THERAPEUTIC POTENTIAL OF EMPON-EMPON: A BIOINFORMATICS EXPEDITION UNRAVELING MECHANISMS AGAINST COVID-19 AND ATHEROSCLEROSIS","authors":"Nur Hasanah, F. Saputri, A. Bustamam, Vannajan SANGHIRAN LEE, Arry Yanuar","doi":"10.22159/ijap.2024v16i2.50128","DOIUrl":null,"url":null,"abstract":"Objective: This study aims to elucidate the main compounds and mechanisms of action of Empon-empon (EE), a traditional Indonesian herb used for treating COVID-19 and atherosclerosis, utilizing an integrated network pharmacology and molecular docking approach.\nMethods: Active compounds in EE were obtained through the KNApSAcK, screening active compounds using parameters: oral bioavailability (OB) ≥ 30% and drug-likeness (DL) ≥ 0.18. Compound-related target genes were collected from GeneCard, ChemBL, and Traditional Chinese Medicine Systems Pharmacology (TCMSP). Disease targets were obtained from the GeneCard database. The protein-protein interaction (PPI) network was built using STRING and visualized using Cytoscape. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis using ShinyGO. Molecular docking analysis using Autodock Vina in PyRx.\nResults: We identified 18 main compounds in EE. PPI analysis obtained 5 central EE targets involved in treating COVID-19 and atherosclerosis, namely E1A Binding Protein P300 (EP300), Heat Shock Protein 90 Alpha Family Class A Member 1 (HSP90AA1), SRC Proto-Oncogene (SRC), Estrogen Receptor 1 (ESR1), and RELA Proto-Oncogene (RELA). GO and KEGG analysis illustrated EE's pharmacological effects through pathways in cancer, lipid and atherosclerosis, and PI3K-Akt signaling, including Coronavirus disease. Catechin and quercetin exhibited the strongest binding affinity to EP300; licarin B and delphinidin to HSP90AA1; epicatechin and delphinidin to SRC; galangin and ellagic acid to ESR1; and guaiacin and licarin B to RELA.\nConclusion: This research provides a strong foundation regarding the main compound and mechanism action of EE in treating atherosclerosis and COVID-19, suggesting potential as a novel therapeutic agent.","PeriodicalId":507178,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"9 6","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Applied Pharmaceutics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.22159/ijap.2024v16i2.50128","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 0

Abstract

Objective: This study aims to elucidate the main compounds and mechanisms of action of Empon-empon (EE), a traditional Indonesian herb used for treating COVID-19 and atherosclerosis, utilizing an integrated network pharmacology and molecular docking approach. Methods: Active compounds in EE were obtained through the KNApSAcK, screening active compounds using parameters: oral bioavailability (OB) ≥ 30% and drug-likeness (DL) ≥ 0.18. Compound-related target genes were collected from GeneCard, ChemBL, and Traditional Chinese Medicine Systems Pharmacology (TCMSP). Disease targets were obtained from the GeneCard database. The protein-protein interaction (PPI) network was built using STRING and visualized using Cytoscape. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis using ShinyGO. Molecular docking analysis using Autodock Vina in PyRx. Results: We identified 18 main compounds in EE. PPI analysis obtained 5 central EE targets involved in treating COVID-19 and atherosclerosis, namely E1A Binding Protein P300 (EP300), Heat Shock Protein 90 Alpha Family Class A Member 1 (HSP90AA1), SRC Proto-Oncogene (SRC), Estrogen Receptor 1 (ESR1), and RELA Proto-Oncogene (RELA). GO and KEGG analysis illustrated EE's pharmacological effects through pathways in cancer, lipid and atherosclerosis, and PI3K-Akt signaling, including Coronavirus disease. Catechin and quercetin exhibited the strongest binding affinity to EP300; licarin B and delphinidin to HSP90AA1; epicatechin and delphinidin to SRC; galangin and ellagic acid to ESR1; and guaiacin and licarin B to RELA. Conclusion: This research provides a strong foundation regarding the main compound and mechanism action of EE in treating atherosclerosis and COVID-19, suggesting potential as a novel therapeutic agent.

查看原文本刊更多论文

解码empon-empon的治疗潜力：揭示covid-19和动脉粥样硬化机制的生物信息学探险

研究目的本研究旨在利用综合网络药理学和分子对接方法，阐明印尼传统草药 Empon-empon（EE）的主要化合物和作用机制，该草药用于治疗 COVID-19 和动脉粥样硬化：方法：通过 KNApSAcK 获得 EE 中的活性化合物，使用口服生物利用度（OB）≥ 30% 和药物相似度（DL）≥ 0.18 的参数筛选活性化合物。与化合物相关的靶基因来自 GeneCard、ChemBL 和中药系统药理学（TCMSP）。疾病靶基因来自 GeneCard 数据库。蛋白质-蛋白质相互作用（PPI）网络使用 STRING 建立，并使用 Cytoscape 可视化。使用 ShinyGO 分析基因本体（GO）和京都基因组百科全书（KEGG）。使用 PyRx 中的 Autodock Vina 进行分子对接分析：结果：我们确定了 18 种主要的 EE 化合物。PPI分析获得了参与治疗COVID-19和动脉粥样硬化的5个EE中心靶点，即E1A结合蛋白P300（EP300）、热休克蛋白90α家族A类成员1（HSP90AA1）、SRC原癌基因（SRC）、雌激素受体1（ESR1）和RELA原癌基因（RELA）。GO 和 KEGG 分析表明了 EE 通过癌症、脂质和动脉粥样硬化、PI3K-Akt 信号转导（包括冠状病毒疾病）等途径产生的药理作用。儿茶素和槲皮素与 EP300 的结合亲和力最强；甘草甜素 B 和脱氢甘草甜素与 HSP90AA1 的结合亲和力最强；表儿茶素和脱氢甘草甜素与 SRC 的结合亲和力最强；高良姜素和鞣花酸与 ESR1 的结合亲和力最强；愈创木酚和甘草甜素 B 与 RELA 的结合亲和力最强：这项研究为鞣花酸治疗动脉粥样硬化和 COVID-19 的主要化合物和作用机制提供了坚实的基础，表明鞣花酸具有作为新型治疗剂的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

International Journal of Applied Pharmaceutics

自引率

0.00%

发文量